ChemSpider 2D Image | CYCLOHEXYLPHENYLACETONITRILE | C14H17N

CYCLOHEXYLPHENYLACETONITRILE

  • Molecular FormulaC14H17N
  • Average mass199.292 Da
  • Monoisotopic mass199.136093 Da
  • ChemSpider ID85999

More details:

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

2-cyclohexyl-2-phenylacetonitrile
3893-23-0 [RN]
Benzeneacetonitrile, α-cyclohexyl-
Benzeneacetonitrile, α-cyclohexyl- [ACD/Index Name]
Cyclohexyl(phenyl)acetonitril [German] [ACD/IUPAC Name]
Cyclohexyl(phenyl)acetonitrile [ACD/IUPAC Name]
Cyclohexyl(phényl)acétonitrile [French] [ACD/IUPAC Name]
CYCLOHEXYLPHENYLACETONITRILE
MFCD00019362 [MDL number]
[3893-23-0] [RN]
More...

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

AI3-04927 [DBID]
NSC506 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 322.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 156.3±5.7 °C
Index of Refraction: 1.541
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 799.78
ACD/KOC (pH 5.5): 4164.33
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 799.78
ACD/KOC (pH 7.4): 4164.33
Polar Surface Area: 24 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 195.4±3.0 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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000239  (Modified Grain method)
    Subcooled liquid VP: 0.000585 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):  5.63
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -3.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0878
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3333
   Biowin6 (MITI Non-Linear Model):   0.2540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0496
 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):  0.078 Pa (0.000585 mm Hg)
  Log Koa (Koawin est  ): 7.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-005 
       Octanol/air (Koa) model:  1.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00139 
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.00143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7546 E-12 cm3/molecule-sec
      Half-Life =     0.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6980
      Log Koc:  3.844 

 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 = 2.572 (BCF = 373.3)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      140.4  hours   (5.848 days)
    Half-Life from Model Lake :       1650  hours   (68.73 days)

 Removal In Wastewater Treatment:
    Total removal:              42.72  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.12  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.568           16.3         1000       
   Water     15.9            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  6.73            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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