Molinate
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Basic Info
| Common Name | Molinate(F05908) |
| 2D Structure | |
| FRCD ID | F05908 |
| CAS Number | 2212-67-1 |
| PubChem CID | 16653 |
| Formula | C9H17NOS |
| IUPAC Name | S-ethyl azepane-1-carbothioate |
| InChI Key | DEDOPGXGGQYYMW-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 |
| Canonical SMILES | CCSC(=O)N1CCCCCC1 |
| Isomeric SMILES | CCSC(=O)N1CCCCCC1 |
| Synonyms |
MOLINATE
2212-67-1
Ordram
Jalan
S-Ethyl azepane-1-carbothioate
Higalnate
Molmate
Hydram
Felan
Yalan
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Azepanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Azepanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Azepane - Thiocarbamic acid derivative - Carbonic acid derivative - Azacycle - Sulfenyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 187.301 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 142 |
| Monoisotopic Mass | 187.103 |
| Exact Mass | 187.103 |
| XLogP | 3.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9913 |
| Human Intestinal Absorption | HIA+ | 0.9868 |
| Caco-2 Permeability | Caco2+ | 0.6290 |
| P-glycoprotein Substrate | Non-substrate | 0.5579 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6324 |
| Non-inhibitor | 0.9587 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6125 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5689 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8228 |
| CYP450 2D6 Substrate | Non-substrate | 0.7264 |
| CYP450 3A4 Substrate | Non-substrate | 0.6359 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5929 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6292 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8935 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5523 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9560 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5971 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8060 |
| Non-inhibitor | 0.7398 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8929 |
| Fish Toxicity | Low FHMT | 0.5266 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7792 |
| Honey Bee Toxicity | Low HBT | 0.5104 |
| Biodegradation | Not ready biodegradable | 0.5318 |
| Acute Oral Toxicity | II | 0.7294 |
| Carcinogenicity (Three-class) | Non-required | 0.5204 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5460 | LogS |
| Caco-2 Permeability | 1.5230 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6747 | LD50, mol/kg |
| Fish Toxicity | 2.4967 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1131 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Others (2) | 0233990 | European Union | 0.01* | 16/01/2015 | |
| Brassica vegetables (excluding brassica roots and brassica baby leaf crops) | 0240000 | European Union | 0.01* | 16/01/2015 | |
| Kales (Borecoles/collards greens/curly kales, Cow cabbages/stem kales, Cow cabbages/Jersey kales, Kohlrabies leaves (6), Rape kales/Siberian kales, Portuguese kales/tronchuda kales/Portuguese cabba... | 0243020 | European Union | 0.01* | 16/01/2015 | |
| Chives (Chinese chives/oriental garlic/garlic chives, Ramson/wild garlic/bear's garlic,) | 0256020 | European Union | 0.02* | 16/01/2015 | |
| Celery leaves (Angelica (leaves and stems), Burnet, Caraway leaves, Coriander leaves, Culantro/false coriander leaves, Dill leaves, Fennel leaves, Fenugreek leaves, Herb of grace/rue, Lovage leaves... | 0256030 | European Union | 0.02* | 16/01/2015 | |
| Basil and edible flowers (Apple mint, Asiatic pennywort, Bergamot mint/eau-de-Cologne mint, Corsican mint, Courgette (edible flowers), Gingermint, Greek bush basil, Hoary basil, Holy basil/tulsi, L... | 0256080 | European Union | 0.02* | 16/01/2015 | |
| Peas (Asparagus peas, Chickling vetches, Chickpeas/Bengal gram, Garden peas/green peas/mangetout/snow peas/split peas/sugar peas, Pigeon peas,) | 0300030 | European Union | 0.01* | 16/01/2015 | |
| Rose (Almond, Bee balm, Bitter orange/sour orange, Black locust, Cat’s foot, Chrysanthemum, Cinnamon, Clary sage, Cornflower, Cowslip/primrose, Daisy, Dyer’s broom, Elder, Field poppy, Great mullei... | 0631030 | European Union | 0.05* | 16/01/2015 | |
| Strawberry (Absinth/common wormwood, Agrimony, Alfalfa/lucerne, Aloe (leaf gel), Alpine ladies mantle, Bearberry, Bilberry/European blueberry/whortleberry, Birch, Bitter orange/sour orange, Blackbe... | 0632010 | European Union | 0.05* | 16/01/2015 | |
| Edible offals (other than liver and kidney) | 1011050 | European Union | 0.01* | 16/01/2015 | |
| (b) bovine (American buffalo, Banteng, Buffalo, European buffalo/wisent, Gayal, Yak (domestic), Zebu, Hybrids of genera Bison, Bos, Bubalus and Poëphagus,) | 1012000 | European Union | 0.01* | 16/01/2015 | |
| Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 0.02* | 16/01/2015 | |
| Blueberries (Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Bearberries, Bilberries/E... | 0154010 | European Union | 0.01* | 16/01/2015 | |
| Jambuls/jambolans (Acerolas/Barbados cherries, Arbutus berries, Camu camus, Carandas, Coco plums, Grumichamas/Brazil cherries, Hog plums/yellow mombins, Java apples, Otaheite gooseberries, Sea grap... | 0161070 | European Union | 0.01* | 16/01/2015 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 16/01/2015 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 16/01/2015 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 16/01/2015 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 16/01/2015 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 16/01/2015 | |
| (f) herbs and edible flowers | 0256000 | European Union | 0.02* | 16/01/2015 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Community air monitoring for pesticides-part 2: multiresidue determination ofpesticides in air by gas chromatography, gas chromatography-mass spectrometry,and liquid chromatography-mass spectrometry. | Environ Monit Assess | 2014 Mar | 24370860 |
| A multi-residue method for pesticide residue analysis in rice grains using matrixsolid-phase dispersion extraction and high-performance liquidchromatography-diode array detection. | Anal Bioanal Chem | 2010 Jul | 20379813 |
| Pesticides in water, fish and shellfish from littoral area of Lake Biwa. | Bull Environ Contam Toxicol | 2009 Jun | 19277442 |
| Field dissipation and environmental hazard assessment of clomazone, molinate, andthiobencarb in Australian rice culture. | J Agric Food Chem | 2006 Sep 20 | 16968085 |
| Toxicity and bioavailability of atrazine and molinate to the freshwater fish(Melanotenia fluviatilis) under laboratory and simulated field conditions. | Sci Total Environ | 2006 Mar 1 | 15922410 |
| Laboratory investigation into the development of resistance of Daphnia magna tothe herbicide molinate. | Ecotoxicol Environ Saf | 2004 Nov | 15388271 |
| Adsorption-desorption studies of selected herbicides in soil-Fly ash mixtures. | J Agric Food Chem | 2000 Oct | 11052734 |
| The impact of rice pesticides on the aquatic ecosystems of the Sacramento River and Delta (California). | Rev Environ Contam Toxicol | 1999 | 9921140 |
| Evaluation of herbicide migration from water to gorgonzola and mozzarella cheesesin industrial processing. | Food Addit Contam | 1995 Mar-Apr | 7781816 |
| WHO drinking water quality guidelines for selected herbicides. | Food Addit Contam | 1989 | 2599158 |