ChemSpider 2D Image | Diacetylmonoxime | C4H7NO2

Diacetylmonoxime

  • Molecular FormulaC4H7NO2
  • Average mass101.104 Da
  • Monoisotopic mass101.047676 Da
  • ChemSpider ID4917792
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Oximino-2-butanone
(2E)-butane-2,3-dione oxime
(3E)-3-(Hydroxyimino)-2-butanon [German] [ACD/IUPAC Name]
(3E)-3-(Hydroxyimino)-2-butanone [ACD/IUPAC Name]
(3E)-3-(Hydroxyimino)-2-butanone [French] [ACD/IUPAC Name]
(3E)-3-(Hydroxyimino)butan-2-one
17019-25-9 [RN]
2,3-Butanedione, monooxime, (2E)- [ACD/Index Name]
2,3-BUTANEDIONE-2-OXIME
200-348-5 [EINECS]
More...

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

19SQ93LM6H [DBID]
31550_FLUKA [DBID]
AI3-23962 [DBID]
B0753_SIAL [DBID]
BRN 0605582 [DBID]
C07509 [DBID]
CCRIS 6215 [DBID]
e2 [DBID]
EU-0100090 [DBID]
NSC 116103 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      887 (estimated with error: 89) NIST Spectra mainlib_291040, replib_70783, replib_227721
    • Retention Index (Linear):

      1796 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 57716; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Wu, Y.; Osajima, Y., Aroma compounds from aqueous solution of Haze (Rhus succedanea) honey determined by adsorptive column chromatography, J. Agric. Food Chem., 44, 1996, 3913-3918.) NIST Spectra nist ri
      1782 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 57716; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of volatile compounds among different grades of green tea and their relations to odor attributes, J. Agric. Food Chem., 43, 1995, 1621-1625.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 185.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.5±6.0 kJ/mol
Flash Point: 66.0±18.7 °C
Index of Refraction: 1.452
Molar Refractivity: 25.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 38.49
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 38.04
Polar Surface Area: 50 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 32.8±7.0 dyne/cm
Molar Volume: 94.0±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0503  (Modified Grain method)
    MP  (exp database):  76.8 deg C
    BP  (exp database):  185.5 deg C
    Subcooled liquid VP: 0.156 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):  3764
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.778E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -5.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7062
   Biowin2 (Non-Linear Model)     :   0.7540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9533  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5299
   Biowin6 (MITI Non-Linear Model):   0.6175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2850
 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):  20.8 Pa (0.156 mm Hg)
  Log Koa (Koawin est  ): 7.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-007 
       Octanol/air (Koa) model:  4.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-006 
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  0.000334 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6324 E-12 cm3/molecule-sec
      Half-Life =    16.913 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.37E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.67
      Log Koc:  1.067 

 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 = 0.643 (BCF = 4.391)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7463  hours   (310.9 days)
    Half-Life from Model Lake :  8.15E+004  hours   (3396 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.27            406          1000       
   Water     27.5            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.0762          3.24e+003    0          
     Persistence Time: 611 hr




                    

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