ChemSpider 2D Image | 4'-Cyano-4-biphenylyl 4-butylcyclohexanecarboxylate | C24H27NO2

4'-Cyano-4-biphenylyl 4-butylcyclohexanecarboxylate

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID2349608

More details:






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

4-Butylcyclohexanecarboxylate de 4'-cyano-4-biphénylyle [French] [ACD/IUPAC Name]
4-Butyl-cyclohexanecarboxylic acid 4'-cyano-biphenyl-4-yl ester
4'-Cyan-4-biphenylyl-4-butylcyclohexancarboxylat [German] [ACD/IUPAC Name]
4'-Cyano-4-biphenylyl 4-butylcyclohexanecarboxylate [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-butyl-, 4'-cyano[1,1'-biphenyl]-4-yl ester [ACD/Index Name]
4-(4-CYANOPHENYL)PHENYL 4-BUTYLCYCLOHEXANE-1-CARBOXYLATE
5632-84-8 [RN]
Nortropan-3-one

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

BAS 00162491 [DBID]
ZINC03894515 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 511.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 258.4±14.9 °C
Index of Refraction: 1.572
Molar Refractivity: 106.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 26673.60
ACD/KOC (pH 5.5): 51259.52
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26673.60
ACD/KOC (pH 7.4): 51259.52
Polar Surface Area: 50 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 324.2±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-009  (Modified Grain method)
    Subcooled liquid VP: 5.8E-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):  0.002674
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00079097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.832E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -4.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1651
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7565  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7590  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3703
   Biowin6 (MITI Non-Linear Model):   0.0933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4760
 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):  7.73E-006 Pa (5.8E-008 mm Hg)
  Log Koa (Koawin est  ): 12.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.388 
       Octanol/air (Koa) model:  0.254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7456 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.033E+005
      Log Koc:  5.606 

 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 = 4.726 (BCF = 5.321e+004)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4094  hours   (170.6 days)
    Half-Life from Model Lake : 4.483E+004  hours   (1868 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.295           15.3         1000       
   Water     3.85            360          1000       
   Soil      33.9            720          1000       
   Sediment  62              3.24e+003    0          
     Persistence Time: 1.34e+003 hr




                    

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