ChemSpider 2D Image | 4'-Cyano-4-biphenylyl 4-heptylcyclohexanecarboxylate | C27H33NO2

4'-Cyano-4-biphenylyl 4-heptylcyclohexanecarboxylate

  • Molecular FormulaC27H33NO2
  • Average mass403.556 Da
  • Monoisotopic mass403.251129 Da
  • ChemSpider ID4957711

More details:

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

2173456 [Beilstein]
4'-Cyan-4-biphenylyl-4-heptylcyclohexancarboxylat [German] [ACD/IUPAC Name]
4'-Cyano-[1,1'-biphenyl]-4-yl 4-heptylcyclohexane-1-carboxylate [ACD/IUPAC Name]
4'-Cyano[1,1'-biphenyl]-4-yl 4-heptylcyclohexanecarboxylate
4'-Cyano-4-biphenylyl 4-heptylcyclohexanecarboxylate [ACD/IUPAC Name]
4-Heptylcyclohexanecarboxylate de 4'-cyano-4-biphénylyle [French] [ACD/IUPAC Name]
77518-17-3 [RN]
Cyclohexanecarboxylic acid, 4-heptyl-, 4'-cyano[1,1'-biphenyl]-4-yl ester [ACD/Index Name]
L6TJ AVOR DR DCN&& D7 &&trans Form [WLN]
67284-61-1 [RN]
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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: 544.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 277.1±14.9 °C
Index of Refraction: 1.561
Molar Refractivity: 120.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.37
ACD/LogD (pH 5.5): 8.48
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 974825.50
ACD/LogD (pH 7.4): 8.48
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 974825.50
Polar Surface Area: 50 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 372.6±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) =  8.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-011  (Modified Grain method)
    Subcooled liquid VP: 7.61E-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):  8.136e-005
       log Kow used: 8.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1623e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.738E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.53  (KowWin est)
  Log Kaw used:  -4.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1450
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3934
   Biowin6 (MITI Non-Linear Model):   0.0997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3980
 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-006 Pa (7.61E-009 mm Hg)
  Log Koa (Koawin est  ): 13.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96 
       Octanol/air (Koa) model:  3.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9847 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.53E+006
      Log Koc:  6.403 

 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 = 2.708 (BCF = 510)
       log Kow used: 8.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1854  hours   (77.26 days)
    Half-Life from Model Lake :  2.04E+004  hours   (849.9 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.101           12.2         1000       
   Water     1.79            900          1000       
   Soil      32.5            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 3.41e+003 hr

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