ChemSpider 2D Image | MFCD00371491 | C20H20N2O4

MFCD00371491

  • Molecular FormulaC20H20N2O4
  • Average mass352.384 Da
  • Monoisotopic mass352.142303 Da
  • ChemSpider ID2357765

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

4-[4-(Benzyloxy)phényl]-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-[4-(phenylmethoxy)phenyl]-, methyl ester [ACD/Index Name]
5-pyrimidinecarboxylic acid, 1,6-dihydro-2-hydroxy-4-methyl-6-[4-(phenylmethoxy)phenyl]-, methyl ester
Methyl 4-[4-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl-4-[4-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
MFCD00371491
294197-58-3 [RN]
AC1MIX73
AGN-PC-0JYVYG
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33473021 [DBID]
BAS 00380697 [DBID]
EU-0068416 [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: 507.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.4±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 185.54
    ACD/KOC (pH 5.5): 1463.34
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.49
    ACD/KOC (pH 7.4): 1463.03
    Polar Surface Area: 77 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 290.8±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-008 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):  13.3
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.916E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -13.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0140
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2121
   Biowin6 (MITI Non-Linear Model):   0.0678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4119
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 16.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  5.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8274 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.838 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): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.548E+004
      Log Koc:  4.190 

 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 = 1.693 (BCF = 49.27)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.58E+011  hours   (3.158E+010 days)
    Half-Life from Model Lake : 8.269E+012  hours   (3.445E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       8.97e-007       1.85         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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