ChemSpider 2D Image | 3-tert-Butyl-N'-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylene]-1H-pyrazole-5-carbohydrazide | C16H17ClN4O3

3-tert-Butyl-N'-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylene]-1H-pyrazole-5-carbohydrazide

  • Molecular FormulaC16H17ClN4O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5272953

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-3-carboxylic acid, 5-(1,1-dimethylethyl)-, 2-[(1E)-(6-chloro-1,3-benzodioxol-5-yl)methylene]hydrazide [ACD/Index Name]
1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-, 2-[(1E)-(6-chloro-1,3-benzodioxol-5-yl)methylene]hydrazide
3-tert-Butyl-N'-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylene]-1H-pyrazole-5-carbohydrazide
N'-[(E)-(6-Chlor-1,3-benzodioxol-5-yl)methylen]-5-(2-methyl-2-propanyl)-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(6-Chloro-1,3-benzodioxol-5-yl)methylene]-5-(2-methyl-2-propanyl)-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(6-Chloro-1,3-benzodioxol-5-yl)méthylène]-5-(2-méthyl-2-propanyl)-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
375842-75-4 [RN]
3-TERT-BUTYL-N-[(6-CHLORO-1,3-BENZODIOXOL-5-YL)METHYLIDENEAMINO]-1H-PYRAZOLE-5-CARBOXAMIDE
3-tert-butyl-N'-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-pyrazole-5-carbohydrazide
5-tert-butyl-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-3-carboxamide

    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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-011  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  113.3
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  208.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -13.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0008
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9406  (months      )
   Biowin4 (Primary Survey Model) :   3.0917  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0222
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5916
 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):  6.32E-007 Pa (4.74E-009 mm Hg)
  Log Koa (Koawin est  ): 15.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5601 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  316.2
      Log Koc:  2.500 

 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 = 0.868 (BCF = 7.38)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.908E+012  hours   (7.949E+010 days)
    Half-Life from Model Lake : 2.081E+013  hours   (8.671E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       1.14e-006       5.89         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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