ChemSpider 2D Image | Ethyl 2-nitro-3-oxobutanoate | C6H9NO5

Ethyl 2-nitro-3-oxobutanoate

  • Molecular FormulaC6H9NO5
  • Average mass175.139 Da
  • Monoisotopic mass175.048065 Da
  • ChemSpider ID3579861

More details:

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

2-Nitro-3-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-nitro-3-oxo-, ethyl ester [ACD/Index Name]
Ethyl 2-nitro-3-oxobutanoate [ACD/IUPAC Name]
Ethyl-2-nitro-3-oxobutanoat [German] [ACD/IUPAC Name]
2-Nitro-3-oxo-butyric acid ethyl ester
51026-98-3 [RN]
AC1N8ZX4
AKOS006228316
CTK1G5676
Ethyl (2R)-2-nitro-3-oxobutanoate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/001250 [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: 232.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.9±3.0 kJ/mol
    Flash Point: 101.2±25.2 °C
    Index of Refraction: 1.445
    Molar Refractivity: 37.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 0.47
    ACD/BCF (pH 5.5): 1.07
    ACD/KOC (pH 5.5): 28.01
    ACD/LogD (pH 7.4): -1.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 89 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 141.3±3.0 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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0133  (Modified Grain method)
    Subcooled liquid VP: 0.0261 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):  3.157e+004
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7343e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.708E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -8.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8452
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9299  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8018  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6521
   Biowin6 (MITI Non-Linear Model):   0.7536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3170
 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):  3.48 Pa (0.0261 mm Hg)
  Log Koa (Koawin est  ): 8.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-007 
       Octanol/air (Koa) model:  4.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-005 
       Mackay model           :  6.9E-005 
       Octanol/air (Koa) model:  0.00379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8937 E-12 cm3/molecule-sec
      Half-Life =     5.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5E-005 (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 :  2.867E+001  L/mol-sec
  Kb Half-Life at pH 8:       6.716  hours  
  Kb Half-Life at pH 7:       2.798  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.657E+006  hours   (3.607E+005 days)
    Half-Life from Model Lake : 9.444E+007  hours   (3.935E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0021          136          1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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