ChemSpider 2D Image | {[(2Z)-3-Methyl-4-oxo-2-buten-2-yl]amino}oxidanide | C5H8NO2

{[(2Z)-3-Methyl-4-oxo-2-buten-2-yl]amino}oxidanide

  • Molecular FormulaC5H8NO2
  • Average mass114.123 Da
  • Monoisotopic mass114.056053 Da
  • ChemSpider ID9113530

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

{[(2Z)-3-Methyl-4-oxo-2-buten-2-yl]amino}oxidanid [German] [ACD/IUPAC Name]
{[(2Z)-3-Methyl-4-oxo-2-buten-2-yl]amino}oxidanide [ACD/IUPAC Name]
{[(2Z)-3-Méthyl-4-oxo-2-butén-2-yl]amino}oxydanide [French] [ACD/IUPAC Name]
2-Butenal, 3-(hydroxyamino)-2-methyl-, ion(1-), (2Z)- [ACD/Index Name]

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

Density:
Boiling Point: 230.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.3±6.0 kJ/mol
Flash Point: 93.0±27.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.31
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.33
Polar Surface Area: 52 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00755  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.251e+005
       log Kow used: -0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.081E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -8.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9774
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9671  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8783  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7818
   Biowin6 (MITI Non-Linear Model):   0.8791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7995
 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):  0.949 Pa (0.00712 mm Hg)
  Log Koa (Koawin est  ): 8.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-006 
       Octanol/air (Koa) model:  6.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000114 
       Mackay model           :  0.000253 
       Octanol/air (Koa) model:  0.00515 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5900 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.91
      Log Koc:  1.277 

 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: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.662E+007  hours   (6.925E+005 days)
    Half-Life from Model Lake : 1.813E+008  hours   (7.554E+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       0.000886        2.26         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement