ChemSpider 2D Image | MFCD00611198 | C15H16N4O

MFCD00611198

  • Molecular FormulaC15H16N4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5260628

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indazole-3-carboxylic acid, 4,5,6,7-tetrahydro-, 2-[(1E)-phenylmethylene]hydrazide [ACD/Index Name]
MFCD00611198
N'-[(E)-Phenylmethylen]-4,5,6,7-tetrahydro-1H-indazol-3-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-Phenylmethylene]-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-Phénylméthylène]-4,5,6,7-tétrahydro-1H-indazole-3-carbohydrazide [French] [ACD/IUPAC Name]
1477482-54-4 [RN]
4,5,6,7-Tetrahydro-1H-indazole-3-carboxylic acid benzylidene-hydrazide
N-((1E)-2-phenyl-1-azavinyl)-1H-4,5,6,7-tetrahydroindazol-3-ylcarboxamide
N-[(E)-benzylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
N'-[(E)-phenylmethylidene]-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide

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

BAS 00338654 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-010  (Modified Grain method)
    Subcooled liquid VP: 3.15E-008 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):  74.22
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.41 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.565E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -10.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8572
   Biowin2 (Non-Linear Model)     :   0.8958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1267
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1266
 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):  4.2E-006 Pa (3.15E-008 mm Hg)
  Log Koa (Koawin est  ): 13.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  12.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1897 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4924
      Log Koc:  3.692 

 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 = 1.465 (BCF = 29.15)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.094E+009  hours   (1.289E+008 days)
    Half-Life from Model Lake : 3.375E+010  hours   (1.406E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       9.75e-005       4.83         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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