Propanil
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Basic Info
Common Name | Propanil(F06073) |
2D Structure | |
FRCD ID | F06073 |
CAS Number | 709-98-8 |
PubChem CID | 4933 |
Formula | C9H9Cl2NO |
IUPAC Name | N-(3,4-dichlorophenyl)propanamide |
InChI Key | LFULEKSKNZEWOE-UHFFFAOYSA-N |
InChI | InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) |
Canonical SMILES | CCC(=O)NC1=CC(=C(C=C1)Cl)Cl |
Isomeric SMILES | CCC(=O)NC1=CC(=C(C=C1)Cl)Cl |
Synonyms | propanil Propanide 709-98-8 N-(3,4-Dichlorophenyl)propanamide Grascide Propanex Propanid Supernox Surcopur Dipram |
Classifies | Pesticide |
Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
Kingdom | Organic compounds |
Superclass | Benzenoids |
Class | Benzene and substituted derivatives |
Subclass | Anilides |
Intermediate Tree Nodes | Not available |
Direct Parent | Anilides |
Alternative Parents | |
Molecular Framework | Aromatic homomonocyclic compounds |
Substituents | Anilide - 1,2-dichlorobenzene - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound |
Description | This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. |
Properties
Property Name | Property Value |
---|---|
Molecular Weight | 218.077 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 2 |
Complexity | 187 |
Monoisotopic Mass | 217.006 |
Exact Mass | 217.006 |
XLogP | 3.1 |
Formal Charge | 0 |
Heavy Atom Count | 13 |
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+ | 0.9951 |
Human Intestinal Absorption | HIA+ | 0.9956 |
Caco-2 Permeability | Caco2+ | 0.7989 |
P-glycoprotein Substrate | Non-substrate | 0.7799 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.8533 |
Non-inhibitor | 0.9945 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9010 |
Distribution | ||
Subcellular localization | Mitochondria | 0.6862 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.7607 |
CYP450 2D6 Substrate | Non-substrate | 0.7778 |
CYP450 3A4 Substrate | Substrate | 0.5127 |
CYP450 1A2 Inhibitor | Inhibitor | 0.9476 |
CYP450 2C9 Inhibitor | Inhibitor | 0.6985 |
CYP450 2D6 Inhibitor | Inhibitor | 0.6206 |
CYP450 2C19 Inhibitor | Inhibitor | 0.8609 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.8280 |
CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7305 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9510 |
Non-inhibitor | 0.9138 | |
AMES Toxicity | Non AMES toxic | 0.9133 |
Carcinogens | Non-carcinogens | 0.5216 |
Fish Toxicity | High FHMT | 0.7423 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9890 |
Honey Bee Toxicity | Low HBT | 0.8777 |
Biodegradation | Not ready biodegradable | 0.9202 |
Acute Oral Toxicity | II | 0.7187 |
Carcinogenicity (Three-class) | Non-required | 0.7670 |
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -3.0628 | LogS |
Caco-2 Permeability | 1.8252 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.7427 | LD50, mol/kg |
Fish Toxicity | 1.0595 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.8659 | pIGC50, ug/L |
MRLs
Food | Product Code | Country | MRLs | Application Date | Notes |
---|---|---|---|---|---|
Other Poultry,Eggs | Japan | 0.08ppm | |||
Chicken,Eggs | Japan | 0.08ppm | |||
Other Poultry Animals,Edible Offal | Japan | 2ppm | |||
Chicken,Edible Offal | Japan | 2ppm | |||
Other Poultry Animals,Kidney | Japan | 2ppm | |||
Chicken,Kidney | Japan | 2ppm | |||
Other Poultry Animals,Liver | Japan | 2ppm | |||
Chicken,Liver | Japan | 2ppm | |||
Other Poultry Animals,Fat | Japan | 0.1ppm | |||
Chicken,Fat | Japan | 0.1ppm | |||
Other Poultry Animals,Muscle | Japan | 0.1ppm | |||
Chicken,Muscle | Japan | 0.1ppm | |||
Milk | Japan | 0.03ppm | |||
Other Terrestrial Mammals,Edible Offal | Japan | 0.1ppm | |||
Pig,Edible Offal | Japan | 0.1ppm | |||
Cattle,Edible Offal | Japan | 0.1ppm | |||
Other Terrestrial Mammals,Kidney | Japan | 0.1ppm | |||
Pig,Kidney | Japan | 0.1ppm | |||
Pig,Liver | Japan | 0.1ppm | |||
Cattle,Liver | Japan | 0.1ppm |
References
Title | Journal | Date | Pubmed ID |
---|---|---|---|
Aquatic risk assessment of priority and other river basin specific pesticides in surface waters of Mediterranean river basins. | Chemosphere | 2015 Sep | 26002046 |
Estimation and Validation of Propanil Residues in Rice and Soil Samples by GasLiquid Chromatography with Electron Capture Detector. | Bull Environ Contam Toxicol | 2015 Sep | 26232197 |
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 |
Pesticides in Mississippi air and rain: a comparison between 1995 and 2007. | Environ Toxicol Chem | 2014 Jun | 24549493 |
Toxicogenomics-based identification of mechanisms for direct immunotoxicity. | Toxicol Sci | 2013 Oct | 23824090 |
An integrated approach to model the biomagnification of organic pollutants inaquatic food webs of the Yangtze Three Gorges Reservoir ecosystem using adaptedpollution scenarios. | Environ Sci Pollut Res Int | 2013 Oct | 23370849 |
Occurrence and distribution study of residues from pesticides applied undercontrolled conditions in the field during rice processing. | J Agric Food Chem | 2012 May 9 | 22497619 |
Comparison of extraction solvents and conditions for herbicide residues in milledrice with liquid chromatography-diode array detection analysis (LC-DAD). | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2010Feb | 20013445 |
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 |
Are Portuguese Echinochloa spp. populations still susceptible to propanil? | Commun Agric Appl Biol Sci | 2009 | 20222612 |
Short- and long-term responses of Daphnia spp. to propanil exposures in distinct food supply scenarios. | Ecotoxicol Environ Saf | 2007 Nov | 17150251 |
[Occupational and environmental exposure to anilide and dicarboximidepesticides]. | G Ital Med Lav Ergon | 2007 Jul-Sep | 18409684 |
Determination of antagonism between cyhalofop-butyl and other rice (Oryza sativa)herbicides in barnyardgrass (Echinochloa crus-galli). | J Agric Food Chem | 2005 May 18 | 15884840 |
Liquid chromatography-electrospray quadrupole ion-trap mass spectrometry of nine pesticides in fruits. | J Chromatogr A | 2004 Sep 3 | 15453417 |
Electrochemical and spectroscopic studies of the oxidation mechanism of theherbicide propanil. | J Agric Food Chem | 2003 Feb 12 | 12568542 |
Adsorption-desorption studies of selected herbicides in soil-Fly ash mixtures. | J Agric Food Chem | 2000 Oct | 11052734 |
Hydrolysis of naptalam and structurally related amides: inhibition by dissolvedmetal ions and metal (hydr)oxide surfaces. | J Agric Food Chem | 1999 Oct | 10552829 |
Excised Barley root uptake of several (14)C labeled organic compounds. | Environ Monit Assess | 1985 Dec | 24258104 |