ChemSpider 2D Image | 1-Cyano-1-hydroxycyclohexane | C7H11NO

1-Cyano-1-hydroxycyclohexane

  • Molecular FormulaC7H11NO
  • Average mass125.168 Da
  • Monoisotopic mass125.084061 Da
  • ChemSpider ID13021

More details:






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

1-Cyano-1-hydroxycyclohexane
1-HYDROXY-1-CYCLOHEXANECARBONITRILE
1-Hydroxycyclohexancarbonitril [German] [ACD/IUPAC Name]
1-Hydroxycyclohexanecarbonitrile [ACD/IUPAC Name]
1-Hydroxycyclohexanecarbonitrile [French] [ACD/IUPAC Name]
1-Hydroxy-cyclohexanecarbonitrile
213-246-0 [EINECS]
931-97-5 [RN]
Cyclohexanecarbonitrile, 1-hydroxy- [ACD/Index Name]
CYCLOHEXANONE CYANOHYDRIN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00003818 [DBID]
326186_ALDRICH [DBID]
AI3-37039 [DBID]
BRN 1634973 [DBID]
CCRIS 4608 [DBID]
NCGC00091113-01 [DBID]
NSC 14493 [DBID]
NSC 52190 [DBID]
NSC14493 [DBID]
NSC52190 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 232.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.5±6.0 kJ/mol
Flash Point: 112.1±22.6 °C
Index of Refraction: 1.489
Molar Refractivity: 33.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 67.23
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.51
ACD/KOC (pH 7.4): 67.23
Polar Surface Area: 44 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 117.5±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00445  (Modified Grain method)
    MP  (exp database):  35 deg C
    Subcooled liquid VP: 0.00547 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):  3842
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1182e+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 :   1.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8110
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5777
   Biowin6 (MITI Non-Linear Model):   0.6743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0982
 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):  0.729 Pa (0.00547 mm Hg)
  Log Koa (Koawin est  ): 4.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-006 
       Octanol/air (Koa) model:  9.57E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000149 
       Mackay model           :  0.000329 
       Octanol/air (Koa) model:  7.66E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1102 E-12 cm3/molecule-sec
      Half-Life =     0.816 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.479
      Log Koc:  0.651 

 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 = 0.321 (BCF = 2.096)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      50.02  hours   (2.084 days)
    Half-Life from Model Lake :      639.5  hours   (26.65 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            19.6         1000       
   Water     44.6            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 579 hr




                    

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