ChemSpider 2D Image | N-(2,4-Dimethoxyphenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C23H27N3O7

N-(2,4-Dimethoxyphenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC23H27N3O7
  • Average mass457.476 Da
  • Monoisotopic mass457.184906 Da
  • ChemSpider ID2182542

More details:

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

5-Pyrimidinecarboxamide, N-(2,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
N-(2,4-Dimethoxyphenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-6-méthyl-2-oxo-4-(3,4,5-triméthoxyphényl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
497229-98-8 [RN]
N-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
N-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

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

BAS 03373966 [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: 637.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.4±31.5 °C
    Index of Refraction: 1.574
    Molar Refractivity: 121.2±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.14
    ACD/KOC (pH 5.5): 388.91
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.13
    ACD/KOC (pH 7.4): 388.77
    Polar Surface Area: 116 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 367.1±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-015  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  138
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.593E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -21.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3994
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8434  (months      )
   Biowin4 (Primary Survey Model) :   3.7787  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4877
   Biowin6 (MITI Non-Linear Model):   0.0995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2368
 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):  2.21E-010 Pa (1.66E-012 mm Hg)
  Log Koa (Koawin est  ): 22.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+004 
       Octanol/air (Koa) model:  1.09E+010 
   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 = 237.3380 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.024E+005
      Log Koc:  5.010 

 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 = 0.189 (BCF = 1.545)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.616E+020  hours   (6.733E+018 days)
    Half-Life from Model Lake : 1.763E+021  hours   (7.345E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       8.98e-011       0.838        1000       
   Water     41.2            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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