ChemSpider 2D Image | 2,3-Dihydroxysuccinohydrazide | C4H10N4O4

2,3-Dihydroxysuccinohydrazide

  • Molecular FormulaC4H10N4O4
  • Average mass178.147 Da
  • Monoisotopic mass178.070206 Da
  • ChemSpider ID214931

More details:






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

2,3-dihydroxybutanedihydrazide
2,3-Dihydroxysuccinohydrazid [German] [ACD/IUPAC Name]
2,3-Dihydroxysuccinohydrazide [ACD/IUPAC Name] [Wiki]
2,3-Dihydroxysuccinohydrazide [French] [ACD/IUPAC Name]
259-349-4 [EINECS]
279-391-7 [EINECS]
80081-45-4 [RN]
Butanedioic acid, 2,3-dihydroxy-, dihydrazide [ACD/Index Name]
(2R,3R)-2,3-DIHYDROXYBUTANEDIHYDRAZIDE
(2S,3S)-2,3-DIHYDROXYBUTANEDIHYDRAZIDE
More...

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

NCI60_004409 [DBID]
NSC243481 [DBID]
NSC57884 [DBID]
NSC-57884 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 724.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.9±6.0 kJ/mol
Flash Point: 392.2±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -2.94
ACD/LogD (pH 5.5): -3.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 96.8±3.0 dyne/cm
Molar Volume: 109.6±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) =  -4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-012  (Modified Grain method)
    Subcooled liquid VP: 6.06E-010 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):  1e+006
       log Kow used: -4.86 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.154E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.86  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9802
   Biowin2 (Non-Linear Model)     :   0.9379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1254  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8496  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0301
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7699
 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):  8.08E-008 Pa (6.06E-010 mm Hg)
  Log Koa (Koawin est  ): 8.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.1 
       Octanol/air (Koa) model:  5.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0015 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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]:
    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: -4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.141E+011  hours   (2.142E+010 days)
    Half-Life from Model Lake : 5.609E+012  hours   (2.337E+011 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       6.87e-005       5.03         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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