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ChemSpider 2D Image | Cyclohexanone oxime | C6H11NO

Cyclohexanone oxime

  • Molecular FormulaC6H11NO
  • Average mass113.158 Da
  • Monoisotopic mass113.084061 Da
  • ChemSpider ID7236

More details:






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

100-64-1 [RN]
202-874-0 [EINECS]
2U60L00CGF
Cyclohexanone oxime [Wiki]
Cyclohexanone, oxime [ACD/Index Name]
Cyclohexylimine
GW1925000
MFCD00001660 [MDL number]
N-Hydroxycyclohexanimin [German] [ACD/IUPAC Name]
N-Hydroxycyclohexanimine [ACD/IUPAC Name]
More...

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

AI3-07288 [DBID]
AIDS018498 [DBID]
AIDS-018498 [DBID]
BRN 1616769 [DBID]
C102202_ALDRICH [DBID]
CCRIS 1383 [DBID]
HSDB 5337 [DBID]
Jsp000147 [DBID]
NCGC00091157-01 [DBID]
NSC 6300 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 208.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.0±6.0 kJ/mol
Flash Point: 112.4±8.0 °C
Index of Refraction: 1.529
Molar Refractivity: 31.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.39
ACD/KOC (pH 5.5): 83.46
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.39
ACD/KOC (pH 7.4): 83.46
Polar Surface Area: 33 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 102.2±7.0 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) =  0.91
    Log Kow (Exper. database match) =  0.84
       Exper. Ref:  TSCATS

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0109  (Modified Grain method)
    MP  (exp database):  90 deg C
    BP  (exp database):  206 deg C
    VP  (exp database):  2.80E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.123 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.035e+004
       log Kow used: 0.84 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.8e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  875.56 mg/L
    Wat Sol (Exper. database match) =  18000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.975E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (exp database)
  Log Kaw used:  -3.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6937
   Biowin2 (Non-Linear Model)     :   0.8025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4741
   Biowin6 (MITI Non-Linear Model):   0.6086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2360
 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):  16.4 Pa (0.123 mm Hg)
  Log Koa (Koawin est  ): 4.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  5.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-006 
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  4.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0652 E-12 cm3/molecule-sec
      Half-Life =     1.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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: 0.84 (expkow database)

 Volatilization from Water:
    Henry LC:  8.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      78.45  hours   (3.269 days)
    Half-Life from Model Lake :      945.1  hours   (39.38 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.71            36.3         1000       
   Water     44.2            360          1000       
   Soil      52              720          1000       
   Sediment  0.0862          3.24e+003    0          
     Persistence Time: 348 hr




                    

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