ChemSpider 2D Image | 4-Methyl-1,2,5-oxadiazole-3-carbohydrazide | C4H6N4O2

4-Methyl-1,2,5-oxadiazole-3-carbohydrazide

  • Molecular FormulaC4H6N4O2
  • Average mass142.116 Da
  • Monoisotopic mass142.049072 Da
  • ChemSpider ID33277

More details:

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

1,2,5-Oxadiazole-3-carboxylic acid, 4-methyl-, hydrazide [ACD/Index Name]
32551-34-1 [RN]
4-Methyl-1,2,5-oxadiazol-3-carbohydrazid [German] [ACD/IUPAC Name]
4-Methyl-1,2,5-oxadiazole-3-carbohydrazide [ACD/IUPAC Name]
4-Méthyl-1,2,5-oxadiazole-3-carbohydrazide [French] [ACD/IUPAC Name]
4-Methyl-1,2,5-oxadiazole-3-carboxylic acid hydrazide
1,2,5-Oxadiazole-3-carboxylicacid, 4-methyl-, hydrazide
3-Furazancarboxylic acid, 4-methyl-, hydrazide
3-Methyl-4-furazancarbohydrazide
3-METHYLFURAZAN-4-CARBOHYDRAZIDE
More...

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

AIDS014041 [DBID]
AIDS-014041 [DBID]
BRN 0510734 [DBID]
NSC 234490 [DBID]
NSC234490 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.539
    Molar Refractivity: 32.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.12
    ACD/LogD (pH 5.5): -0.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.69
    ACD/LogD (pH 7.4): -0.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.65
    Polar Surface Area: 94 Å2
    Polarizability: 12.7±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 102.5±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000477 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):  1.626e+004
       log Kow used: -0.71 (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 :   3.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.704E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -10.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7346
   Biowin2 (Non-Linear Model)     :   0.8275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8103  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0422
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4643
 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):  0.0636 Pa (0.000477 mm Hg)
  Log Koa (Koawin est  ): 10.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E-005 
       Octanol/air (Koa) model:  0.00327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00376 
       Octanol/air (Koa) model:  0.208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6360 E-12 cm3/molecule-sec
      Half-Life =     1.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00273 (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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.95E+009  hours   (8.124E+007 days)
    Half-Life from Model Lake : 2.127E+010  hours   (8.862E+008 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       8.44e-006       26.6         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


    Advertisement