ChemSpider 2D Image | 2-(4-Ethylphenyl)-2-oxoethyl N-[(4-methylcyclohexyl)carbonyl]valinate | C23H33NO4

2-(4-Ethylphenyl)-2-oxoethyl N-[(4-methylcyclohexyl)carbonyl]valinate

  • Molecular FormulaC23H33NO4
  • Average mass387.512 Da
  • Monoisotopic mass387.240967 Da
  • ChemSpider ID3513107

More details:

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

2-(4-Ethylphenyl)-2-oxoethyl N-[(4-methylcyclohexyl)carbonyl]valinate [ACD/IUPAC Name]
2-(4-Ethylphenyl)-2-oxoethyl-N-[(4-methylcyclohexyl)carbonyl]valinat [German] [ACD/IUPAC Name]
N-[(4-Méthylcyclohexyl)carbonyl]valinate de 2-(4-éthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Valine, N-[(4-methylcyclohexyl)carbonyl]-, 2-(4-ethylphenyl)-2-oxoethyl ester [ACD/Index Name]
2-(4-ethylphenyl)-2-oxoethyl 3-methyl-2-[(4-methylcyclohexyl)carbonylamino]butanoate

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

A3153/0133348 [DBID]
NCGC00100492-01 [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: 556.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.5±26.8 °C
Index of Refraction: 1.515
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2565.10
ACD/KOC (pH 5.5): 9590.32
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2565.10
ACD/KOC (pH 7.4): 9590.32
Polar Surface Area: 72 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 362.0±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.1231
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.517E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -9.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0089
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1780
   Biowin6 (MITI Non-Linear Model):   0.0413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4805
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9829 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.62E+004
      Log Koc:  4.209 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.372E-004  L/mol-sec
  Kb Half-Life at pH 8:      40.888  years  
  Kb Half-Life at pH 7:     408.876  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.493 (BCF = 311)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.267E+008  hours   (5.277E+006 days)
    Half-Life from Model Lake : 1.382E+009  hours   (5.757E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.00604         7.34         1000       
   Water     6.96            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  26.5            8.1e+003     0          
     Persistence Time: 2.42e+003 hr

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