ChemSpider 2D Image | 4-[2-(Methoxycarbonyl)hydrazino]-4-oxobutanoic acid | C6H10N2O5

4-[2-(Methoxycarbonyl)hydrazino]-4-oxobutanoic acid

  • Molecular FormulaC6H10N2O5
  • Average mass190.154 Da
  • Monoisotopic mass190.058975 Da
  • ChemSpider ID2952962

More details:

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

4-[2-(Methoxycarbonyl)hydrazino]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[2-(Methoxycarbonyl)hydrazino]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[2-(méthoxycarbonyl)hydrazino]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[2-(methoxycarbonyl)hydrazide] [ACD/Index Name]
3-[N-(methoxycarbonylamino)carbamoyl]propanoic acid
327065-40-7 [RN]
4-(2-methoxycarbonylhydrazinyl)-4-oxobutanoic acid
4-(N'-Methoxycarbonyl-hydrazino)-4-oxo-butyric acid
4-[2-(methoxycarbonyl)hydrazinyl]-4-oxobutanoic acid
4-{[(methoxycarbonyl)amino]amino}-4-oxobutanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.487
    Molar Refractivity: 40.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -1.03
    ACD/LogD (pH 5.5): -1.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.08
    ACD/LogD (pH 7.4): -3.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 105 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 140.4±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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-007  (Modified Grain method)
    Subcooled liquid VP: 1.73E-005 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):  2.474e+004
       log Kow used: -1.19 (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:
       Hydrazines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.251E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -12.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7297
   Biowin2 (Non-Linear Model)     :   0.7214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1436  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9590  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0539
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9953
 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):  0.00231 Pa (1.73E-005 mm Hg)
  Log Koa (Koawin est  ): 11.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  0.0462 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0449 
       Mackay model           :  0.0942 
       Octanol/air (Koa) model:  0.787 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9664 E-12 cm3/molecule-sec
      Half-Life =     0.825 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0696 (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 :  8.179E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.685  years  
  Kb Half-Life at pH 7:      26.853  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.635E+010  hours   (4.014E+009 days)
    Half-Life from Model Lake : 1.051E+012  hours   (4.379E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.09e-007       19.8         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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