ChemSpider 2D Image | 5-Oxoproline hydrazide | C5H9N3O2

5-Oxoproline hydrazide

  • Molecular FormulaC5H9N3O2
  • Average mass143.144 Da
  • Monoisotopic mass143.069473 Da
  • ChemSpider ID92598

More details:

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

213-278-5 [EINECS]
5-Oxo-2-pyrrolidincarbohydrazid [German] [ACD/IUPAC Name]
5-Oxo-2-pyrrolidinecarbohydrazide [ACD/IUPAC Name]
5-Oxo-2-pyrrolidinecarbohydrazide [French] [ACD/IUPAC Name]
5-Oxoproline hydrazide
934-06-5 [RN]
5-Oxo-DL-prolinohydrazide
5-OXO-L-PROLINOHYDRAZIDE
5-oxopyrrolidine-2-carbohydrazide
5-oxopyrrolidine-2-carbohydrazide (non-preferred name)
More...

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

AIDS036854 [DBID]
AIDS-036854 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 533.0±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.2±27.1 °C
Index of Refraction: 1.532
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -3.74
ACD/LogD (pH 5.5): -2.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 108.5±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) =  -2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  8.854e+005
       log Kow used: -2.75 (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 :   2.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.424E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.75  (KowWin est)
  Log Kaw used:  -10.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8895
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8286  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8466  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0918
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0676
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 8.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  3.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.00296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3394 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.85
      Log Koc:  1.395 

 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: -2.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.432E+009  hours   (1.013E+008 days)
    Half-Life from Model Lake : 2.653E+010  hours   (1.106E+009 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       7.44e-006       10.1         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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