ChemSpider 2D Image | 4,4'-Hydrazine-1,2-diylbis(4-oxobutanoic acid) | C8H12N2O6

4,4'-Hydrazine-1,2-diylbis(4-oxobutanoic acid)

  • Molecular FormulaC8H12N2O6
  • Average mass232.191 Da
  • Monoisotopic mass232.069534 Da
  • ChemSpider ID122083

More details:

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

4,4'-(1,2-Hydrazindiyl)bis(4-oxobutansäure) [German] [ACD/IUPAC Name]
4,4'-(1,2-Hydrazinediyl)bis(4-oxobutanoic acid) [ACD/IUPAC Name]
4,4'-Hydrazine-1,2-diylbis(4-oxobutanoic acid)
Acide 4,4'-(1,2-hydrazinediyl)bis(4-oxobutanoïque) [French] [ACD/IUPAC Name]
Butanedioic acid, 1-[2-(3-carboxy-1-oxopropyl)hydrazide] [ACD/Index Name]
1,2-Bis(3-carboxypropanoyl)hydrazine
1,2-Bis(3-carboxypropanoyl)-hydrazine
3-[N'-(3-CARBOXYPROPANOYL)HYDRAZINECARBONYL]PROPANOIC ACID
4,4'-(hydrazine-1,2-diyl)bis(4-oxobutanoic acid)
4-[2-(3-carboxypropanoyl)hydrazinyl]-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS123968 [DBID]
AIDS-123968 [DBID]
NSC 3695 [DBID]
NSC3695 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 660.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.0±6.0 kJ/mol
    Flash Point: 353.3±27.3 °C
    Index of Refraction: 1.524
    Molar Refractivity: 49.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -1.68
    ACD/LogD (pH 5.5): -3.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 133 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 161.7±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) =  -2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-011  (Modified Grain method)
    Subcooled liquid VP: 4.94E-009 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):  2.812e+005
       log Kow used: -2.68 (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 :   2.34E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.716E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.68  (KowWin est)
  Log Kaw used:  -18.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7824
   Biowin2 (Non-Linear Model)     :   0.7306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4153  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2839  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2084
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3136
 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):  6.59E-007 Pa (4.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2271 E-12 cm3/molecule-sec
      Half-Life =     0.556 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.55
      Log Koc:  1.192 

 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: -2.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.813E+016  hours   (1.589E+015 days)
    Half-Life from Model Lake : 4.159E+017  hours   (1.733E+016 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       2.23e-010       13.4         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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