ChemSpider 2D Image | 2-Isopropoxyethyl 4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C25H30N2O6

2-Isopropoxyethyl 4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC25H30N2O6
  • Average mass454.516 Da
  • Monoisotopic mass454.210388 Da
  • ChemSpider ID2130569

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

2-Isopropoxyethyl 4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Isopropoxyethyl 4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-Isopropoxyethyl-4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-[4-(Benzyloxy)-3-méthoxyphényl]-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-isopropoxyéthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-[3-methoxy-4-(phenylmethoxy)phenyl]-6-methyl-2-oxo-, 2-(1-methylethoxy)ethyl ester [ACD/Index Name]
2-(methylethoxy)ethyl 6-[3-methoxy-4-(phenylmethoxy)phenyl]-4-methyl-2-oxo-1,3 ,6-trihydropyrimidine-5-carboxylate
2-(methylethoxy)ethyl 6-[3-methoxy-4-(phenylmethoxy)phenyl]-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
2-(propan-2-yloxy)ethyl 4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-isopropoxyethyl 4-(4-(benzyloxy)-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-propan-2-yloxyethyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1919/0080691 [DBID]
BIM-0025679.P001 [DBID]
CBMicro_025642 [DBID]
ChemDiv1_002134 [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: 576.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.7±30.1 °C
    Index of Refraction: 1.548
    Molar Refractivity: 123.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 558.12
    ACD/KOC (pH 5.5): 3218.93
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 557.85
    ACD/KOC (pH 7.4): 3217.36
    Polar Surface Area: 95 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 387.6±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-013  (Modified Grain method)
    Subcooled liquid VP: 1.85E-010 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):  2.097
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -16.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7499
   Biowin2 (Non-Linear Model)     :   0.9707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2320  (months      )
   Biowin4 (Primary Survey Model) :   3.5703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1457
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1550
 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):  2.47E-008 Pa (1.85E-010 mm Hg)
  Log Koa (Koawin est  ): 19.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  5.21E+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 = 109.7071 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 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    :  5399
      Log Koc:  3.732 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.845 (BCF = 70.05)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.312E+014  hours   (2.213E+013 days)
    Half-Life from Model Lake : 5.794E+015  hours   (2.414E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       9.43e-008       1.08         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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