ChemSpider 2D Image | Cyclohexylmethyl 4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C27H32N2O5

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

  • Molecular FormulaC27H32N2O5
  • Average mass464.553 Da
  • Monoisotopic mass464.231110 Da
  • ChemSpider ID2130462

More details:

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

4-[4-(Benzyloxy)-3-méthoxyphényl]-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de cyclohexylméthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-[3-methoxy-4-(phenylmethoxy)phenyl]-6-methyl-2-oxo-, cyclohexylmethyl ester [ACD/Index Name]
Cyclohexylmethyl 4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Cyclohexylmethyl-4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
329071-96-7 [RN]
4-(4-Benzyloxy-3-methoxy-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid cyclohexylmethyl ester
cyclohexylmethyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
cyclohexylmethyl 4-(4-(benzyloxy)-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
cyclohexylmethyl 4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
cyclohexylmethyl 6-[3-methoxy-4-(phenylmethoxy)phenyl]-4-methyl-2-oxo-1,3,6-tr ihydropyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1902/0079912 [DBID]
ChemDiv1_002052 [DBID]
ChemDivAM_000162 [DBID]
EU-0036893 [DBID]
UNM000000535101 [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: 598.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 315.9±30.1 °C
    Index of Refraction: 1.560
    Molar Refractivity: 128.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.76
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3713.05
    ACD/KOC (pH 5.5): 12497.01
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3711.20
    ACD/KOC (pH 7.4): 12490.81
    Polar Surface Area: 86 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 397.3±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-013  (Modified Grain method)
    Subcooled liquid VP: 4.57E-011 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):  0.02767
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.496E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -14.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0925
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2185  (months      )
   Biowin4 (Primary Survey Model) :   3.5656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2259
   Biowin6 (MITI Non-Linear Model):   0.0402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1507
 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):  6.09E-009 Pa (4.57E-011 mm Hg)
  Log Koa (Koawin est  ): 19.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  492 
       Octanol/air (Koa) model:  7.8E+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 = 101.2061 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.268 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    :  2.231E+005
      Log Koc:  5.348 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.096E-003  L/mol-sec
  Kb Half-Life at pH 8:      20.035  years  
  Kb Half-Life at pH 7:     200.351  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.483 (BCF = 3039)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.096E+012  hours   (2.54E+011 days)
    Half-Life from Model Lake : 6.651E+013  hours   (2.771E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       2.39e-005       1.12         1000       
   Water     4.34            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  32.5            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

    Click to predict properties on the Chemicalize site


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