ChemSpider 2D Image | Ethyl (2Z)-2-(hydroxyimino)-3-oxobutanoate | C6H9NO4

Ethyl (2Z)-2-(hydroxyimino)-3-oxobutanoate

  • Molecular FormulaC6H9NO4
  • Average mass159.140 Da
  • Monoisotopic mass159.053162 Da
  • ChemSpider ID4912091

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(Hydroxyimino)-3-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-(hydroxyimino)-3-oxo-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl (2Z)-2-(hydroxyimino)-3-oxobutanoate [ACD/IUPAC Name]
Ethyl-(2Z)-2-(hydroxyimino)-3-oxobutanoat [German] [ACD/IUPAC Name]
08/04/08
08/04/5408
5408-04-8 [RN]
66508-93-8 [RN]
66508-94-9 [RN]
Butanoic acid, 2-(hydroximino)-3-oxo-, ethyl ester
More...

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

08.04.5408 [DBID]
MFCD00039517 [DBID]
NSC10758 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 266.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.5±6.0 kJ/mol
Flash Point: 114.7±22.6 °C
Index of Refraction: 1.477
Molar Refractivity: 36.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.14
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.37
Polar Surface Area: 76 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 130.4±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000556  (Modified Grain method)
    Subcooled liquid VP: 0.000667 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):  5527
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5755e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.106E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -8.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8528
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8249  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7504
   Biowin6 (MITI Non-Linear Model):   0.8428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4829
 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):  0.0889 Pa (0.000667 mm Hg)
  Log Koa (Koawin est  ): 9.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E-005 
       Octanol/air (Koa) model:  0.000608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00122 
       Mackay model           :  0.00269 
       Octanol/air (Koa) model:  0.0464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7637 E-12 cm3/molecule-sec
      Half-Life =     6.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.289 (BCF = 1.945)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.929E+006  hours   (1.637E+005 days)
    Half-Life from Model Lake : 4.286E+007  hours   (1.786E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00407         146          1000       
   Water     31.8            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 630 hr

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