ChemSpider 2D Image | N-{(E)-[(3-Chloro-2-methylphenyl)amino][(6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)amino]methylene}benzamide | C20H18ClN5O2

N-{(E)-[(3-Chloro-2-methylphenyl)amino][(6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)amino]methylene}benzamide

  • Molecular FormulaC20H18ClN5O2
  • Average mass395.842 Da
  • Monoisotopic mass395.114899 Da
  • ChemSpider ID1433132

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzamide, N-[(1E)-[(3-chloro-2-methylphenyl)amino][(1,4-dihydro-6-methyl-4-oxo-2-pyrimidinyl)amino]methylene]- [ACD/Index Name]
Benzamide, N-[(1Z)-[(3-chloro-2-methylphenyl)amino][(1,4-dihydro-6-methyl-4-oxo-2-pyrimidinyl)amino]methylene]-
N-{(E)-[(3-Chlor-2-methylphenyl)amino][(6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)amino]methylen}benzamid [German] [ACD/IUPAC Name]
N-{(E)-[(3-Chloro-2-methylphenyl)amino][(6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)amino]methylene}benzamide [ACD/IUPAC Name]
N-{(E)-[(3-Chloro-2-méthylphényl)amino][(6-méthyl-4-oxo-1,4-dihydro-2-pyrimidinyl)amino]méthylène}benzamide [French] [ACD/IUPAC Name]
N-{(Z)-[(3-Chloro-2-methylphenyl)amino][(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)amino]methylene}benzamide
524056-87-9 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-(2,3-Dimethylphenyl)-6-[(4-methyl-1-piperidinyl)methyl]-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-[(1E)-[(3-CHLORO-2-METHYLPHENYL)AMINO][(4-METHYL-6-OXO-3H-PYRIMIDIN-2-YL)AMINO]METHYLIDENE]BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04677941 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 540.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.8±32.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 108.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 294.20
    ACD/KOC (pH 5.5): 2034.96
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 279.54
    ACD/KOC (pH 7.4): 1933.52
    Polar Surface Area: 95 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 294.6±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-015  (Modified Grain method)
    Subcooled liquid VP: 1.86E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.706
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4945.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -16.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3257
   Biowin2 (Non-Linear Model)     :   0.0154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9300  (months      )
   Biowin4 (Primary Survey Model) :   2.9393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5032
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9141
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.48E-010 Pa (1.86E-012 mm Hg)
  Log Koa (Koawin est  ): 19.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+004 
       Octanol/air (Koa) model:  1.85E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.0842 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.293E+006
      Log Koc:  6.360 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.576 (BCF = 37.7)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.922E+015  hours   (1.634E+014 days)
    Half-Life from Model Lake : 4.279E+016  hours   (1.783E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53e-006       1.33         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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