FRCD

Common Name	Diphenamid(F05686)
2D Structure
FRCD ID	F05686
CAS Number	957-51-7
PubChem CID	13728
Formula	C16H17NO
IUPAC Name	N,N-dimethyl-2,2-diphenylacetamide
InChI Key	QAHFOPIILNICLA-UHFFFAOYSA-N
InChI	InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3
Canonical SMILES	CN(C)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
Isomeric SMILES	CN(C)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
Synonyms	957-51-7 Dimid DIPHENAMID Fenam N,N-Dimethyl-2,2-diphenylacetamide Diherbid Rideon Dymid Enide Zarur
Classifies	Pesticide
Update Date	Nov 13, 2018 17:07

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylmethanes
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylmethanes
Alternative Parents	Hydrocarbon derivatives Organic oxides Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Tertiary carboxylic acid amides Phenylacetamides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Phenylacetamide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Property Name	Property Value
Molecular Weight	239.318
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Complexity	244
Monoisotopic Mass	239.131
Exact Mass	239.131
XLogP	3
Formal Charge	0
Heavy Atom Count	18
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

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9924
Human Intestinal Absorption	HIA+	0.9931
Caco-2 Permeability	Caco2+	0.8611
P-glycoprotein Substrate	Non-substrate	0.7539
P-glycoprotein Inhibitor	Non-inhibitor	0.8889
P-glycoprotein Inhibitor	Non-inhibitor	0.9849
Renal Organic Cation Transporter	Non-inhibitor	0.7606
Distribution
Subcellular localization	Mitochondria	0.6398
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7404
CYP450 2D6 Substrate	Non-substrate	0.8257
CYP450 3A4 Substrate	Substrate	0.5660
CYP450 1A2 Inhibitor	Non-inhibitor	0.6132
CYP450 2C9 Inhibitor	Non-inhibitor	0.8707
CYP450 2D6 Inhibitor	Non-inhibitor	0.9326
CYP450 2C19 Inhibitor	Non-inhibitor	0.8589
CYP450 3A4 Inhibitor	Non-inhibitor	0.9277
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5743
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9884
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8509
AMES Toxicity	Non AMES toxic	0.8987
Carcinogens	Non-carcinogens	0.5747
Fish Toxicity	High FHMT	0.5349
Tetrahymena Pyriformis Toxicity	High TPT	0.7216
Honey Bee Toxicity	Low HBT	0.7376
Biodegradation	Not ready biodegradable	0.8243
Acute Oral Toxicity	III	0.7907
Carcinogenicity (Three-class)	Non-required	0.6108

Model	Value	Unit
Absorption
Aqueous solubility	-2.6092	LogS
Caco-2 Permeability	1.9990	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5120	LD50, mol/kg
Fish Toxicity	1.6773	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3708	pIGC50, ug/L

MRLs

Food	Country	MRLs
Strawberry	Japan	1ppm
Strawberries (Other Than Wild)	Korea	1ppm
Soya Bean	Korea	0.1ppm
Tomato	Korea	00.1ppm
Sweet Potatoes	Korea	00.1ppm
Peanuts	Korea	0.1ppm
Strawberries	Canada	1mg/kg