ChemSpider 2D Image | 3-Methylcyclohexyl 4-(2-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C20H25ClN2O3

3-Methylcyclohexyl 4-(2-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC20H25ClN2O3
  • Average mass376.877 Da
  • Monoisotopic mass376.155365 Da
  • ChemSpider ID2138668

More details:

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

3-Methylcyclohexyl 4-(2-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
3-Methylcyclohexyl-4-(2-chlorphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(2-Chlorophényl)-1,6-diméthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 3-méthylcyclohexyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(2-chlorophenyl)-1,2,3,4-tetrahydro-1,6-dimethyl-2-oxo-, 3-methylcyclohexyl ester [ACD/Index Name]
(3-methylcyclohexyl) 6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
358731-07-4 [RN]
3-methylcyclohexyl 4-(2-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

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

AG-690/11667258 [DBID]
BAS 00655309 [DBID]
TimTec1_008283 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 534.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.3±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1346.04
ACD/KOC (pH 5.5): 6044.74
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1345.46
ACD/KOC (pH 7.4): 6042.14
Polar Surface Area: 59 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 301.4±5.0 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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-010  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  0.2997
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.889E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -10.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5599
   Biowin2 (Non-Linear Model)     :   0.4307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0690
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3828
 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):  3.19E-006 Pa (2.39E-008 mm Hg)
  Log Koa (Koawin est  ): 15.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8487 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.628 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): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.002E+004
      Log Koc:  4.602 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.874E-004  L/mol-sec
  Kb Half-Life at pH 8:      45.060  years  
  Kb Half-Life at pH 7:     450.601  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.043 (BCF = 1105)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.552E+008  hours   (3.98E+007 days)
    Half-Life from Model Lake : 1.042E+010  hours   (4.342E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.000399        2.18         1000       
   Water     8.8             900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  14.8            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

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