ChemSpider 2D Image | 1-Cyano-1-phenylcyclohexane | C13H15N

1-Cyano-1-phenylcyclohexane

  • Molecular FormulaC13H15N
  • Average mass185.265 Da
  • Monoisotopic mass185.120453 Da
  • ChemSpider ID67696

More details:

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

1-Cyano-1-phenylcyclohexane
1-PHENYL-1-CYCLOHEXANECARBONITRILE
1-Phenylcyclohexancarbonitril [German] [ACD/IUPAC Name]
1-Phenylcyclohexanecarbonitrile [ACD/IUPAC Name]
1-Phénylcyclohexanecarbonitrile [French] [ACD/IUPAC Name]
201-038-2 [EINECS]
218-608-1 [EINECS]
2201-23-2 [RN]
Cyclohexanecarbonitrile, 1-phenyl- [ACD/Index Name]
[2201-23-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC106872 [DBID]
ZINC01698048 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 324.5±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 120.6±14.8 °C
    Index of Refraction: 1.545
    Molar Refractivity: 57.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 326.92
    ACD/KOC (pH 5.5): 2195.05
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 326.92
    ACD/KOC (pH 7.4): 2195.05
    Polar Surface Area: 24 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 42.2±5.0 dyne/cm
    Molar Volume: 180.6±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000373  (Modified Grain method)
    Subcooled liquid VP: 0.00115 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):  16.21
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.609E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -3.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9105
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3667  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4400
   Biowin6 (MITI Non-Linear Model):   0.3997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3572
 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):  0.153 Pa (0.00115 mm Hg)
  Log Koa (Koawin est  ): 7.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  8.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000706 
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.00066 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3610 E-12 cm3/molecule-sec
      Half-Life =     0.941 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3595
      Log Koc:  3.556 

 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 = 2.222 (BCF = 166.6)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      179.3  hours   (7.47 days)
    Half-Life from Model Lake :       2070  hours   (86.24 days)

 Removal In Wastewater Treatment:
    Total removal:              21.65  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.20  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.754           22.6         1000       
   Water     17.2            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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