ChemSpider 2D Image | N'-[(E)-(4-Bromophenyl)methylene]-3-isopropyl-1H-pyrazole-5-carbohydrazide | C14H15BrN4O

N'-[(E)-(4-Bromophenyl)methylene]-3-isopropyl-1H-pyrazole-5-carbohydrazide

  • Molecular FormulaC14H15BrN4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5261161

  • 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-methylethyl)-, 2-[(1E)-(4-bromophenyl)methylene]hydrazide [ACD/Index Name]
1H-Pyrazole-5-carboxylic acid, 3-(1-methylethyl)-, 2-[(1E)-(4-bromophenyl)methylene]hydrazide
N'-[(E)-(4-Bromophenyl)methylene]-3-isopropyl-1H-pyrazole-5-carbohydrazide
N'-[(E)-(4-Bromophenyl)methylene]-5-isopropyl-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Bromophényl)méthylène]-5-isopropyl-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-Bromphenyl)methylen]-5-isopropyl-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
(e)-n-(4-bromobenzylidene)-3-isopropyl-1h-pyrazole-5-carbohydrazide
(E)-N'-(4-bromobenzylidene)-3-isopropyl-1H-pyrazole-5-carbohydrazide
403659-79-0 [RN]
5-Isopropyl-2H-pyrazole-3-carboxylic acid (4-bromo-benzylidene)-hydrazide
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    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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-010  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  14.27
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.769E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -10.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5323
   Biowin2 (Non-Linear Model)     :   0.0546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2476  (months      )
   Biowin4 (Primary Survey Model) :   3.1421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0959
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1515
 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):  3.01E-006 Pa (2.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  36.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1916 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3474
      Log Koc:  3.541 

 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 = 1.758 (BCF = 57.34)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.22E+009  hours   (1.758E+008 days)
    Half-Life from Model Lake : 4.604E+010  hours   (1.918E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       7.09e-005       5.44         1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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