ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C22H24ClN3O5

N-(4-Chloro-2,5-dimethoxyphenyl)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC22H24ClN3O5
  • Average mass445.896 Da
  • Monoisotopic mass445.140442 Da
  • ChemSpider ID2407952

More details:

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

5-Pyrimidinecarboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-ethoxyphenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-4-(4-éthoxyphényl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
4-(4-Ethoxy-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid (4-chloro-2,5-dimethoxy-phenyl)-amide
736969-63-4 [RN]
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

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

BAS 07346879 [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: 632.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.1±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 117.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 982.88
    ACD/KOC (pH 5.5): 4826.48
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 982.61
    ACD/KOC (pH 7.4): 4825.16
    Polar Surface Area: 98 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 347.5±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-015  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  5.708
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.195E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -19.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9587
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7786  (months      )
   Biowin4 (Primary Survey Model) :   3.4759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1947
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4318
 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):  6.24E-010 Pa (4.68E-012 mm Hg)
  Log Koa (Koawin est  ): 21.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E+003 
       Octanol/air (Koa) model:  2E+009 
   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 = 185.7173 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 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    :  1.508E+004
      Log Koc:  4.179 

 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 = 1.502 (BCF = 31.79)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.671E+017  hours   (2.363E+016 days)
    Half-Life from Model Lake : 6.187E+018  hours   (2.578E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       4.34e-009       0.82         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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