ChemSpider 2D Image | 4-(4-Hexylcyclohexyl)benzonitrile | C19H27N

4-(4-Hexylcyclohexyl)benzonitrile

  • Molecular FormulaC19H27N
  • Average mass269.424 Da
  • Monoisotopic mass269.214355 Da
  • ChemSpider ID2285013

More details:

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

262-657-1 [EINECS]
4-(4-Hexylcyclohexyl)benzonitril [German] [ACD/IUPAC Name]
4-(4-Hexylcyclohexyl)benzonitrile [ACD/IUPAC Name]
4-(4-Hexylcyclohexyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-(4-hexylcyclohexyl)- [ACD/Index Name]
4-(trans-4-Hexylcyclohexyl)benzonitrile [ACD/IUPAC Name]
61204-02-2 [RN]
MFCD17015072
trans-4-(4-Hexylcyclohexyl)benzonitrile

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 395.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 194.0±14.6 °C
Index of Refraction: 1.520
Molar Refractivity: 84.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 6.94
ACD/BCF (pH 5.5): 110034.34
ACD/KOC (pH 5.5): 141352.77
ACD/LogD (pH 7.4): 6.94
ACD/BCF (pH 7.4): 110034.34
ACD/KOC (pH 7.4): 141352.77
Polar Surface Area: 24 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 39.4±5.0 dyne/cm
Molar Volume: 278.8±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-006  (Modified Grain method)
    Subcooled liquid VP: 3.47E-005 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):  0.006692
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-004  atm-m3/mole
   Group Method:   3.15E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.029E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -1.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0894
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3442
   Biowin6 (MITI Non-Linear Model):   0.2155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3350
 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):  0.00463 Pa (3.47E-005 mm Hg)
  Log Koa (Koawin est  ): 8.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000648 
       Octanol/air (Koa) model:  0.000178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0229 
       Mackay model           :  0.0493 
       Octanol/air (Koa) model:  0.0141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9824 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.343E+005
      Log Koc:  5.128 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.495 (BCF = 3.125e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000315 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.726  hours
    Half-Life from Model Lake :      189.2  hours   (7.883 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.174           12.8         1000       
   Water     2.03            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

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