ChemSpider 2D Image | Methyl 6-(1H-benzimidazol-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C22H22N4O5

Methyl 6-(1H-benzimidazol-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC22H22N4O5
  • Average mass422.434 Da
  • Monoisotopic mass422.159027 Da
  • ChemSpider ID4992200

More details:

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

5-Pyrimidinecarboxylic acid, 6-(1H-benzimidazol-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-2-oxo-, methyl ester [ACD/Index Name]
6-(1H-Benzimidazol-1-ylméthyl)-4-(3,4-diméthoxyphényl)-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-(1H-benzimidazol-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl-6-(1H-benzimidazol-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
6-Benzoimidazol-1-ylmethyl-4-(3,4-dimethoxy-phenyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
methyl 6-(1H-benzimidazol-1-ylmethyl)-4-(3,4-dimethoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

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

ASN 12362005 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 112.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 12.50
ACD/KOC (pH 5.5): 172.96
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.34
ACD/KOC (pH 7.4): 350.55
Polar Surface Area: 104 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 308.8±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-015  (Modified Grain method)
    Subcooled liquid VP: 6.21E-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):  51.6
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -17.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9844
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2962
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4209
 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):  8.28E-010 Pa (6.21E-012 mm Hg)
  Log Koa (Koawin est  ): 19.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E+003 
       Octanol/air (Koa) model:  4.32E+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 = 115.9954 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 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    :  4761
      Log Koc:  3.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.773 (BCF = 5.929)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.065E+016  hours   (4.437E+014 days)
    Half-Life from Model Lake : 1.162E+017  hours   (4.841E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       3.18e-007       1.05         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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