ChemSpider 2D Image | 4-[4-(Dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C22H26N4O2

4-[4-(Dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC22H26N4O2
  • Average mass378.467 Da
  • Monoisotopic mass378.205566 Da
  • ChemSpider ID2398404

More details:

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

4-[4-(Dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
4-[4-(Dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
4-[4-(Diméthylamino)phényl]-N-(2,3-diméthylphényl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
4-[4-(Dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
5-Pyrimidinecarboxamide, 4-[4-(dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo- [ACD/Index Name]
361182-52-7 [RN]
4-(4-DIMETHYLAMINOPHENYL)-N-(2,3-DIMETHYLPHENYL)-6-METHYL-2-OXO-3,4-DIHYDRO-1H-PYRIMIDINE-5-CARBOXAMIDE
4-[4-(dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
6-[4-(dimethylamino)phenyl]-N-(2,3-dimethylphenyl)-2-hydroxy-4-methyl-1,6-dihydropyrimidine-5-carboxamide
AC1MJZT0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-364/14480262 [DBID]
BAS 03237291 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 583.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.9±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 111.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 230.49
    ACD/KOC (pH 5.5): 1588.79
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 296.93
    ACD/KOC (pH 7.4): 2046.74
    Polar Surface Area: 73 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 317.6±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-013  (Modified Grain method)
    Subcooled liquid VP: 6.54E-011 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):  18.48
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.716E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -17.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6816
   Biowin2 (Non-Linear Model)     :   0.3223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9041  (months      )
   Biowin4 (Primary Survey Model) :   3.0821  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2401
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4238
 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):  8.72E-009 Pa (6.54E-011 mm Hg)
  Log Koa (Koawin est  ): 19.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  344 
       Octanol/air (Koa) model:  1.63E+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 = 235.9916 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 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    :  2.329E+004
      Log Koc:  4.367 

 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 = 1.421 (BCF = 26.34)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.503E+015  hours   (2.293E+014 days)
    Half-Life from Model Lake : 6.003E+016  hours   (2.501E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       2.69e-008       0.706        1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


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