ChemSpider 2D Image | Cyanocyclohexane | C7H11N

Cyanocyclohexane

  • Molecular FormulaC7H11N
  • Average mass109.169 Da
  • Monoisotopic mass109.089149 Da
  • ChemSpider ID63031

More details:

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

212-157-4 [EINECS]
766-05-2 [RN]
Cyanocyclohexane
Cyclohexancarbonitril [German] [ACD/IUPAC Name]
Cyclohexanecarbonitrile [ACD/Index Name] [ACD/IUPAC Name]
Cyclohexanecarbonitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
hexahydrobenzonitrile
MFCD00040444 [MDL number]
[766-05-2] [RN]
4,4-dimethoxy-2-pyrrolidinecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

168041_ALDRICH [DBID]
NSC17557 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 199.8±9.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.6±3.0 kJ/mol
    Flash Point: 68.8±6.5 °C
    Index of Refraction: 1.452
    Molar Refractivity: 32.3±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.72
    ACD/KOC (pH 5.5): 250.11
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.72
    ACD/KOC (pH 7.4): 250.11
    Polar Surface Area: 24 Å2
    Polarizability: 12.8±0.5 10-24cm3
    Surface Tension: 33.3±5.0 dyne/cm
    Molar Volume: 119.9±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.465  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  11 deg C
    BP  (exp database):  75-76 @ 16 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  912.8
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8146.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.318E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -2.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0026
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8755  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5701
   Biowin6 (MITI Non-Linear Model):   0.6595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2755
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  56.5 Pa (0.424 mm Hg)
  Log Koa (Koawin est  ): 4.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-008 
       Octanol/air (Koa) model:  1.43E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-006 
       Mackay model           :  4.25E-006 
       Octanol/air (Koa) model:  1.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6229 E-12 cm3/molecule-sec
      Half-Life =     1.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.14
      Log Koc:  1.992 

 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 = 0.936 (BCF = 8.621)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.09  hours
    Half-Life from Model Lake :      219.5  hours   (9.145 days)

 Removal In Wastewater Treatment:
    Total removal:               5.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                2.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.59            33.7         1000       
   Water     29.1            360          1000       
   Soil      67.2            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 385 hr

    Click to predict properties on the Chemicalize site


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