ChemSpider 2D Image | 4-Hydroxycyclohexanecarbonitrile | C7H11NO

4-Hydroxycyclohexanecarbonitrile

  • Molecular FormulaC7H11NO
  • Average mass125.168 Da
  • Monoisotopic mass125.084061 Da
  • ChemSpider ID14195210

More details:

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

24056-34-6 [RN]
4-Hydroxycyclohexancarbonitril [German] [ACD/IUPAC Name]
4-Hydroxycyclohexanecarbonitrile [ACD/IUPAC Name]
4-Hydroxycyclohexanecarbonitrile [French] [ACD/IUPAC Name]
Cyclohexanecarbonitrile, 4-hydroxy- [ACD/Index Name]
[24056-34-6] [RN]
4-Cyanocyclohexanol
4-hydroxycyclohexane-1-carbonitrile
4-Hydroxyyclohexanecarbonitrile
AGN-PC-0NJMLU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 270.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±6.0 kJ/mol
    Flash Point: 117.1±25.4 °C
    Index of Refraction: 1.484
    Molar Refractivity: 33.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.09
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.73
    ACD/KOC (pH 5.5): 51.51
    ACD/LogD (pH 7.4): 0.62
    ACD/BCF (pH 7.4): 1.73
    ACD/KOC (pH 7.4): 51.51
    Polar Surface Area: 44 Å2
    Polarizability: 13.4±0.5 10-24cm3
    Surface Tension: 43.0±5.0 dyne/cm
    Molar Volume: 118.3±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00232  (Modified Grain method)
    Subcooled liquid VP: 0.00254 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):  1.648e+004
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3655e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.319E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -7.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1537
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6763
   Biowin6 (MITI Non-Linear Model):   0.6979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5677
 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):  0.339 Pa (0.00254 mm Hg)
  Log Koa (Koawin est  ): 7.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-006 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00032 
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  0.00092 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6224 E-12 cm3/molecule-sec
      Half-Life =     0.643 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.808
      Log Koc:  0.682 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.227E+005  hours   (1.344E+004 days)
    Half-Life from Model Lake :  3.52E+006  hours   (1.467E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0456          15.4         1000       
   Water     37.3            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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