ChemSpider 2D Image | Cyclohexylmethyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C22H30N2O4

Cyclohexylmethyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC22H30N2O4
  • Average mass386.485 Da
  • Monoisotopic mass386.220551 Da
  • ChemSpider ID2131686

More details:

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

5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(4-propoxyphenyl)-, cyclohexylmethyl ester [ACD/Index Name]
6-Méthyl-2-oxo-4-(4-propoxyphényl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de cyclohexylméthyle [French] [ACD/IUPAC Name]
Cyclohexylmethyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Cyclohexylmethyl-6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
329073-55-4 [RN]
6-Methyl-2-oxo-4-(4-propoxy-phenyl)-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid cyclohexylmethyl ester
cyclohexylmethyl 4-methyl-2-oxo-6-(4-propoxyphenyl)-1,3,6-trihydropyrimidine-5 -carboxylate
cyclohexylmethyl 4-methyl-2-oxo-6-(4-propoxyphenyl)-1,3,6-trihydropyrimidine-5-carboxylate
cyclohexylmethyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
ROMABLAXMSGIST-UHFFFAOYSA-N

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

A1926/0081026 [DBID]
AG-205/11866002 [DBID]
EU-0037097 [DBID]
UNM000000538801 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 519.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.1±30.1 °C
    Index of Refraction: 1.529
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.35
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1463.67
    ACD/KOC (pH 5.5): 6418.33
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1463.32
    ACD/KOC (pH 7.4): 6416.79
    Polar Surface Area: 77 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 345.6±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-011  (Modified Grain method)
    Subcooled liquid VP: 7E-009 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):  0.1506
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.773E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -11.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8696
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4272  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3845
   Biowin6 (MITI Non-Linear Model):   0.1494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1955
 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):  9.33E-007 Pa (7E-009 mm Hg)
  Log Koa (Koawin est  ): 16.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  1.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0249 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.565 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.596E+004
      Log Koc:  4.414 

 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 = 3.260 (BCF = 1818)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.505E+010  hours   (6.269E+008 days)
    Half-Life from Model Lake : 1.641E+011  hours   (6.839E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       8.28e-005       1.23         1000       
   Water     7.43            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  22.9            8.1e+003     0          
     Persistence Time: 2.36e+003 hr

    Click to predict properties on the Chemicalize site


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