Iprovalicarb

Basic Info

Common NameIprovalicarb(F05859)
2D Structure
FRCD IDF05859
CAS Number140923-17-7
PubChem CID10958189
FormulaC18H28N2O3
IUPAC Name

propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate

InChI Key

NWUWYYSKZYIQAE-WMCAAGNKSA-N

InChI

InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1

Canonical SMILES

CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C

Isomeric SMILES

CC1=CC=C(C=C1)C(C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C

Synonyms
        
            propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
        
            Iprovalicarb
        
            140923-17-7
        
            Fencaramid
        
            SZX 0722
        
            Melody
        
            CHEBI:82023
        
            Iprovalicarb [ISO:BSI]
        
            Nanogen code IPV, NIUS
        
            Carbamic acid, (1S)-2-methyl-1-1-(4-methylphenyl)ethylaminocarbonylpropyl-, 1-methylethyl ester
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassToluenes
Intermediate Tree NodesNot available
Direct ParentToluenes
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsToluene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.

Properties

Property NameProperty Value
Molecular Weight320.433
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Complexity388
Monoisotopic Mass320.21
Exact Mass320.21
XLogP3.7
Formal Charge0
Heavy Atom Count23
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8428
Human Intestinal AbsorptionHIA+0.9878
Caco-2 PermeabilityCaco2-0.5369
P-glycoprotein SubstrateNon-substrate0.6228
P-glycoprotein InhibitorNon-inhibitor0.6858
Non-inhibitor0.9346
Renal Organic Cation TransporterNon-inhibitor0.9671
Distribution
Subcellular localizationMitochondria0.8747
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8254
CYP450 2D6 SubstrateNon-substrate0.8059
CYP450 3A4 SubstrateNon-substrate0.6010
CYP450 1A2 InhibitorNon-inhibitor0.7799
CYP450 2C9 InhibitorNon-inhibitor0.7837
CYP450 2D6 InhibitorNon-inhibitor0.9515
CYP450 2C19 InhibitorNon-inhibitor0.8303
CYP450 3A4 InhibitorNon-inhibitor0.7254
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7544
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9891
Non-inhibitor0.9678
AMES ToxicityNon AMES toxic0.8244
CarcinogensNon-carcinogens0.7029
Fish ToxicityHigh FHMT0.9296
Tetrahymena Pyriformis ToxicityHigh TPT0.8041
Honey Bee ToxicityLow HBT0.5000
BiodegradationNot ready biodegradable0.8737
Acute Oral ToxicityIII0.6875
Carcinogenicity (Three-class)Non-required0.7016
Model Value Unit
Absorption
Aqueous solubility-2.8168LogS
Caco-2 Permeability1.1731LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.3435LD50, mol/kg
Fish Toxicity1.3288pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2064pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Citrus fruits0110000European Union0.01*06/03/2014
Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,)0110010European Union0.01*06/03/2014
Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,)0110020European Union0.01*06/03/2014
Lemons (Buddha's hands/Buddha's fingers, Citrons,)0110030European Union0.01*06/03/2014
Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,)0110040European Union0.01*06/03/2014
Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,)0110050European Union0.01*06/03/2014
Others (2)0110990European Union0.01*06/03/2014
Tree nuts0120000European Union0.02*06/03/2014
Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,)0120010European Union0.02*06/03/2014
Brazil nuts0120020European Union0.02*06/03/2014
Cashew nuts0120030European Union0.02*06/03/2014
Chestnuts0120040European Union0.02*06/03/2014
Coconuts (Areca nuts/betel nuts,)0120050European Union0.02*06/03/2014
Hazelnuts/cobnuts (Acorns, Filberts,)0120060European Union0.02*06/03/2014
Macadamias0120070European Union0.02*06/03/2014
Pecans (Hickory nuts,)0120080European Union0.02*06/03/2014
Pistachios0120100European Union0.02*06/03/2014
Walnuts0120110European Union0.02*06/03/2014
Others (2)0120990European Union0.02*06/03/2014
Pome fruits0130000European Union0.01*06/03/2014