ChemSpider 2D Image | Acetone oxime | C3H7NO

Acetone oxime

  • Molecular FormulaC3H7NO
  • Average mass73.094 Da
  • Monoisotopic mass73.052765 Da
  • ChemSpider ID60524

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

127-06-0 [RN]
204-820-1 [EINECS]
2-Propanone, oxime [ACD/Index Name]
Acetone oxime [Wiki]
Acetone, oxime
Acetoxime
b-Isonitrosopropane
N-Hydroxy-2-propanimin [German] [ACD/IUPAC Name]
N-Hydroxy-2-propanimine [ACD/IUPAC Name]
N-Hydroxy-2-propanimine [French] [ACD/IUPAC Name]
More...

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

A10507_ALDRICH [DBID]
AI3-52259 [DBID]
BRN 1560146 [DBID]
C01995 [DBID]
CCRIS 5 [DBID]
CHEBI:15349 [DBID]
NSC 7601 [DBID]
NSC171219 [DBID]
NSC7601 [DBID]
ZINC00901210 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 135.0±0.0 °C at 760 mmHg
Vapour Pressure: 4.7±0.5 mmHg at 25°C
Enthalpy of Vaporization: 41.1±6.0 kJ/mol
Flash Point: 45.2±8.0 °C
Index of Refraction: 1.410
Molar Refractivity: 19.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.76
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.76
Polar Surface Area: 33 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 25.6±7.0 dyne/cm
Molar Volume: 80.2±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) =  1.20
    Log Kow (Exper. database match) =  0.12
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23  (Modified Grain method)
    MP  (exp database):  61 deg C
    BP  (exp database):  136 deg C
    Subcooled liquid VP: 2.66 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):  1.06e+005
       log Kow used: 0.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5809.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (exp database)
  Log Kaw used:  -3.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7127
   Biowin2 (Non-Linear Model)     :   0.8777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0376  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4955
   Biowin6 (MITI Non-Linear Model):   0.6117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  355 Pa (2.66 mm Hg)
  Log Koa (Koawin est  ): 3.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-009 
       Octanol/air (Koa) model:  1.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.06E-007 
       Mackay model           :  6.77E-007 
       Octanol/air (Koa) model:  8.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3346 E-12 cm3/molecule-sec
      Half-Life =    31.970 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.91E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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: 0.12 (expkow database)

 Volatilization from Water:
    Henry LC:  7.8E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      65.05  hours   (2.71 days)
    Half-Life from Model Lake :      781.3  hours   (32.55 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.07            767          1000       
   Water     44.3            360          1000       
   Soil      46.6            720          1000       
   Sediment  0.082           3.24e+003    0          
     Persistence Time: 366 hr




                    

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