ChemSpider 2D Image | 4-(4-Butylcyclohexyl)benzonitrile | C17H23N

4-(4-Butylcyclohexyl)benzonitrile

  • Molecular FormulaC17H23N
  • Average mass241.371 Da
  • Monoisotopic mass241.183044 Da
  • ChemSpider ID98073

More details:

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

262-655-0 [EINECS]
4-(4-Butylcyclohexyl)benzonitril [German] [ACD/IUPAC Name]
4-(4-Butylcyclohexyl)benzonitrile [ACD/IUPAC Name]
4-(4-Butylcyclohexyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-(4-butylcyclohexyl)- [ACD/Index Name]
p-(4-butylcyclohexyl)benzonitrile
4-(trans-4-Butylcyclohexyl)benzonitrile [ACD/IUPAC Name]
4-(trans-4-Butylcyclohexyl)-benzonitrile
61204-00-0 [RN]
62788-04-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 366.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 176.4±14.6 °C
Index of Refraction: 1.526
Molar Refractivity: 75.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7519.61
ACD/KOC (pH 5.5): 20709.57
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7519.61
ACD/KOC (pH 7.4): 20709.57
Polar Surface Area: 24 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 39.8±5.0 dyne/cm
Molar Volume: 246.3±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000124 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):  0.0662
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-004  atm-m3/mole
   Group Method:   1.58E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -1.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1027
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8069  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3288
   Biowin6 (MITI Non-Linear Model):   0.2073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3869
 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):  0.0165 Pa (0.000124 mm Hg)
  Log Koa (Koawin est  ): 8.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  3.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00651 
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.00263 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1563 E-12 cm3/molecule-sec
      Half-Life =     0.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.947E+004
      Log Koc:  4.596 

 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 = 4.111 (BCF = 1.291e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000158 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.343  hours
    Half-Life from Model Lake :      210.4  hours   (8.766 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.636           15           1000       
   Water     5.93            360          1000       
   Soil      34.9            720          1000       
   Sediment  58.5            3.24e+003    0          
     Persistence Time: 996 hr

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