ChemSpider 2D Image | N-(3-Chlorophenyl)-6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C19H18ClN3O2

N-(3-Chlorophenyl)-6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC19H18ClN3O2
  • Average mass355.818 Da
  • Monoisotopic mass355.108765 Da
  • ChemSpider ID2149351

More details:

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

5-Pyrimidinecarboxamide, N-(3-chlorophenyl)-1,2,3,4-tetrahydro-6-methyl-4-(4-methylphenyl)-2-oxo- [ACD/Index Name]
N-(3-Chlorophenyl)-6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-6-méthyl-4-(4-méthylphényl)-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)-6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
421576-08-1 [RN]
MFCD01606008
N-(3-chlorophenyl)-6-methyl-2-oxo-4-(p-tolyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
N-(3-chlorophenyl)-6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
N-(3-CHLOROPHENYL)-6-METHYL-4-(4-METHYLPHENYL)-2-OXO-3,4-DIHYDRO-1H-PYRIMIDINE-5-CARBOXAMIDE

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

ChemDiv1_009326 [DBID]
EU-0044098 [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: 555.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.6±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 360.69
    ACD/KOC (pH 5.5): 2355.05
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 360.60
    ACD/KOC (pH 7.4): 2354.43
    Polar Surface Area: 70 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 275.3±3.0 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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.37E-010 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):  9.827
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.194E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -15.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6605
   Biowin2 (Non-Linear Model)     :   0.3119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0772  (months      )
   Biowin4 (Primary Survey Model) :   3.3059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1158
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3158
 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):  4.49E-008 Pa (3.37E-010 mm Hg)
  Log Koa (Koawin est  ): 18.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.8 
       Octanol/air (Koa) model:  1.19E+006 
   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 =  69.4597 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.848 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  8016
      Log Koc:  3.904 

 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 = 1.792 (BCF = 62.01)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.262E+014  hours   (5.259E+012 days)
    Half-Life from Model Lake : 1.377E+015  hours   (5.737E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       1.89e-007       1.3          1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.439           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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