ChemSpider 2D Image | N-(3,4-dimethylphenyl)-2-(4-methylanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide | C20H22N4O2

N-(3,4-dimethylphenyl)-2-(4-methylanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

  • Molecular FormulaC20H22N4O2
  • Average mass350.414 Da
  • Monoisotopic mass350.174286 Da
  • ChemSpider ID2225793

More details:

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

4-Pyrimidinecarboxamide, N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydro-2-[(4-methylphenyl)amino]-6-oxo- [ACD/Index Name]
N-(3,4-dimethylphenyl)-2-(4-methylanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
N-(3,4-Dimethylphenyl)-2-[(4-methylphenyl)amino]-6-oxo-1,4,5,6-tetrahydro-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-[(4-methylphenyl)amino]-6-oxo-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-[(4-méthylphényl)amino]-6-oxo-1,4,5,6-tétrahydro-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
6-Hydroxy-2-p-tolylamino-4,5-dihydro-pyrimidine-4-carboxylic acid (3,4-dimethyl-phenyl)-amide
6-Oxo-2-p-tolylamino-1,4,5,6-tetrahydro-pyrimidine-4-carboxylic acid (3,4-dimethyl-phenyl)-amide
956742-61-3 [RN]
N-(3,4-dimethylphenyl){2-[(4-methylphenyl)amino]-6-oxo(1,4,5-trihydropyrimidin-4-yl)}carboxamide
N-(3,4-dimethylphenyl)-2-[(4-methylphenyl)amino]-6-oxo-1,4,5,6-tetrahydropyrimidine-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/42490198 [DBID]
MLS000049607 [DBID]
SMR000076169 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.637
    Molar Refractivity: 100.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.05
    ACD/KOC (pH 5.5): 397.61
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.05
    ACD/KOC (pH 7.4): 397.54
    Polar Surface Area: 83 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 279.7±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-016  (Modified Grain method)
    Subcooled liquid VP: 6.33E-013 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):  3.605
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.764E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -14.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9313
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9569  (months      )
   Biowin4 (Primary Survey Model) :   3.4391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0207
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4414
 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):  8.44E-011 Pa (6.33E-013 mm Hg)
  Log Koa (Koawin est  ): 18.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E+004 
       Octanol/air (Koa) model:  2.57E+005 
   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 = 106.3426 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.714E+004
      Log Koc:  4.570 

 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 = 2.215 (BCF = 163.9)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.611E+012  hours   (3.171E+011 days)
    Half-Life from Model Lake : 8.303E+013  hours   (3.46E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.00204         2.41         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.59            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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