ChemSpider 2D Image | 4'-Cyano-4-biphenylyl trans-4-ethylcyclohexanecarboxylate | C22H23NO2

4'-Cyano-4-biphenylyl trans-4-ethylcyclohexanecarboxylate

  • Molecular FormulaC22H23NO2
  • Average mass333.423 Da
  • Monoisotopic mass333.172882 Da
  • ChemSpider ID19991238

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4'-Cyan-4-biphenylyl-trans-4-ethylcyclohexancarboxylat [German] [ACD/IUPAC Name]
4'-Cyano-4-biphenylyl trans-4-ethylcyclohexanecarboxylate [ACD/IUPAC Name]
67284-56-4 [RN]
Cyclohexanecarboxylic acid, 4-ethyl-, 4'-cyano(1,1'-biphenyl)-4-yl ester, trans-
Cyclohexanecarboxylic acid, 4-ethyl-, 4'-cyano[1,1'-biphenyl]-4-yl ester, trans- [ACD/Index Name]
trans-4'-Cyano-[1,1'-biphenyl]-4-yl 4-ethylcyclohexanecarboxylate
trans-4-Éthylcyclohexanecarboxylate de 4'-cyano-4-biphénylyle [French] [ACD/IUPAC Name]
4`-cyanobiphenyl-4-yl trans-4-ethyl-cyclohexanecarboxylate
4-cyano-4-biphenylyl trans-4-ethylcyclohexanecarboxylate
4-Cyanobiphenyl-4'-trans-ethylcyclohexylcarboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 489.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 245.9±13.5 °C
Index of Refraction: 1.583
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10873.99
ACD/KOC (pH 5.5): 26967.22
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10873.99
ACD/KOC (pH 7.4): 26967.22
Polar Surface Area: 50 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 291.8±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-009  (Modified Grain method)
    Subcooled liquid VP: 2.21E-007 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):  0.02723
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0086519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.570E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -5.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0700
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3549
   Biowin6 (MITI Non-Linear Model):   0.0893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2102
 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):  2.95E-005 Pa (2.21E-007 mm Hg)
  Log Koa (Koawin est  ): 11.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.0469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.786 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  0.789 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9195 E-12 cm3/molecule-sec
      Half-Life =     0.768 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.186E+005
      Log Koc:  5.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.202E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.755  days   
  Kb Half-Life at pH 7:       1.828  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.981 (BCF = 9570)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6944  hours   (289.3 days)
    Half-Life from Model Lake : 7.591E+004  hours   (3163 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.154           18.4         1000       
   Water     3.44            900          1000       
   Soil      40.1            1.8e+003     1000       
   Sediment  56.3            8.1e+003     0          
     Persistence Time: 2.87e+003 hr

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