ChemSpider 2D Image | 2H-Indazole-3-carbohydrazide | C8H8N4O

2H-Indazole-3-carbohydrazide

  • Molecular FormulaC8H8N4O
  • Average mass176.175 Da
  • Monoisotopic mass176.069809 Da
  • ChemSpider ID2009861

More details:

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

2H-Indazol-3-carbohydrazid [German] [ACD/IUPAC Name]
2H-Indazole-3-carbohydrazide [ACD/IUPAC Name]
2H-Indazole-3-carbohydrazide [French] [ACD/IUPAC Name]
2H-Indazole-3-carboxylic acid, hydrazide [ACD/Index Name]
59591-84-3 [RN]
[59591-84-3] [RN]
1H-INDAZOLE-3-CARBOHYDRAZIDE|1H-INDAZOLE-3-CARBOHYDRAZIDE
1H-Indazole-3-carboxylic acid hydrazide
2H-INDAZOLE-3-CARBOHYDRAZIDE|2H-INDAZOLE-3-CARBOHYDRAZIDE
2h-indazole-3-carboxylic acid hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00081541 [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: 1.734
    Molar Refractivity: 49.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.28
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.68
    ACD/LogD (pH 7.4): -0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.71
    Polar Surface Area: 84 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 80.5±3.0 dyne/cm
    Molar Volume: 122.6±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-006 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):  5982
       log Kow used: -0.38 (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 :   6.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -13.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6637
   Biowin2 (Non-Linear Model)     :   0.6241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8098  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1521
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 13.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  4.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3173 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.37
      Log Koc:  1.822 

 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+012  hours   (5.231E+010 days)
    Half-Life from Model Lake :  1.37E+013  hours   (5.707E+011 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       2.75e-008       6.7          1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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