ChemSpider 2D Image | Cyclohexyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C24H26N2O4

Cyclohexyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC24H26N2O4
  • Average mass406.474 Da
  • Monoisotopic mass406.189270 Da
  • ChemSpider ID2131145

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-(3-phenoxyphenyl)-, cyclohexyl ester [ACD/Index Name]
6-Méthyl-2-oxo-4-(3-phénoxyphényl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de cyclohexyle [French] [ACD/IUPAC Name]
Cyclohexyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Cyclohexyl-6-methyl-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
6-Methyl-2-oxo-4-(3-phenoxy-phenyl)-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid cyclohexyl ester
cyclohexyl 4-methyl-2-oxo-6-(3-phenoxyphenyl)-1,3,6-trihydropyrimidine-5-carboxylate
cyclohexyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

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

A1774/0075212 [DBID]
AG-205/11768439 [DBID]
BAS 00915750 [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: 543.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.3±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2896.92
ACD/KOC (pH 5.5): 10462.79
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2895.25
ACD/KOC (pH 7.4): 10456.76
Polar Surface Area: 77 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 323.1±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-012  (Modified Grain method)
    Subcooled liquid VP: 7.54E-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):  0.04221
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.384E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9882
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4050  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2175
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0618
 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):  1.01E-007 Pa (7.54E-010 mm Hg)
  Log Koa (Koawin est  ): 17.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.8 
       Octanol/air (Koa) model:  2.17E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5452 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.085 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.025E+004
      Log Koc:  4.955 

 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 = 3.646 (BCF = 4429)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.756E+010  hours   (4.065E+009 days)
    Half-Life from Model Lake : 1.064E+012  hours   (4.434E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.000106        1.36         1000       
   Water     4.74            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  39.2            8.1e+003     0          
     Persistence Time: 2.93e+003 hr

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