Mrv1652303202019002D          

 15 15  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0999

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=CC(=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)

> <INCHI_KEY>
DTAPQAJKAFRNJB-UHFFFAOYSA-N

> <FORMULA>
C12H17NO2

> <MOLECULAR_WEIGHT>
207.2689

> <EXACT_MASS>
207.125928793

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.656515803484258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-(propan-2-yl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.229067862333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771932067943105

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
59.995799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-5-methylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0999

> <NAME>
Promecarb

> <CAS>
2631-37-0

> <SYNONYMS>
3-Isopropyl-5-Methylphenyl methylcarbamate; 3-Isopropyl-5-methylphenyl N-methylcarbamate; 3-Methyl-5-(1-methylethyl)phenol methylcarbamate; 3-Methyl-5-(1-methylethyl)phenolmethylcarbamate; 3-Methyl-5-(1-methylethyl)phenyl methylcarbamate; 3-Methyl-5-isopropyl N-methylcarbamate; 3-Methyl-5-Isopropylphenyl methylcarbamate; 3-Methyl-5-isopropylphenyl N-methylcarbamate; 3-Methyl-5-isopropylphenyl N-methylcarbamatecid; 3-Methyl-5-isopropylphenyl-N-methylcarbamate; 5-Isopropyl-m-tolyl methylcarbamate; 5-Methyl-m-cumenyl methylcarbamate; Carbamic acid, methyl-, m-cym-5-yl ester; Carbamic acid, N-methyl-, 3-methyl-5-isopropylphenyl ester; Carbamult; Caswell No. 271C; m-Cym-5-yl methylcarbamate; Methylcarbamic acid m-cym-5-yl ester; Minacide; Morton EP-316; Nor-am; Phenol, 3-methyl-5-(1-methylethyl)-, methyl carbamate; Promecarbe; RCRA waste no. P201; Union carbide UC-9880

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

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