ChemSpider 2D Image | N'-[(Z)-(4-Fluorophenyl)methylene]-5-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide | C20H25FN4O

N'-[(Z)-(4-Fluorophenyl)methylene]-5-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide

  • Molecular FormulaC20H25FN4O
  • Average mass356.437 Da
  • Monoisotopic mass356.201233 Da
  • ChemSpider ID4840149

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indazole-3-carboxylic acid, 5-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-, 2-[(1Z)-(4-fluorophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(Z)-(4-Fluorophenyl)methylene]-5-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide [ACD/IUPAC Name]
N'-[(Z)-(4-Fluorophényl)méthylène]-5-(2-méthyl-2-butanyl)-4,5,6,7-tétrahydro-1H-indazole-3-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(Z)-(4-Fluorphenyl)methylen]-5-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1H-indazol-3-carbohydrazid [German] [ACD/IUPAC Name]
N'-(4-fluorobenzylidene)-5-tert-pentyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
N-[(Z)-(4-fluorophenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
YOQYZTXXADEVBO-UUYOSTAYSA-N

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

AF-399/40655455 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.604
    Molar Refractivity: 100.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1135.89
    ACD/KOC (pH 5.5): 5352.90
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1135.97
    ACD/KOC (pH 7.4): 5353.31
    Polar Surface Area: 70 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 290.7±7.0 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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-011  (Modified Grain method)
    Subcooled liquid VP: 2.96E-009 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):  0.1745
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.919E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -10.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3067
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6427  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0564  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2687
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3836
 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):  3.95E-007 Pa (2.96E-009 mm Hg)
  Log Koa (Koawin est  ): 15.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6 
       Octanol/air (Koa) model:  767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3506 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.131E+005
      Log Koc:  5.053 

 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 = 3.368 (BCF = 2331)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.419E+008  hours   (3.091E+007 days)
    Half-Life from Model Lake : 8.093E+009  hours   (3.372E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.000874        4.64         1000       
   Water     2.42            4.32e+003    1000       
   Soil      76.1            8.64e+003    1000       
   Sediment  21.5            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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