ChemSpider 2D Image | 3-Bromo-N'-[(E)-(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]benzohydrazide | C14H15BrN4O

3-Bromo-N'-[(E)-(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]benzohydrazide

  • Molecular FormulaC14H15BrN4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5266846

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Brom-N'-[(E)-(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylen]benzohydrazid [German] [ACD/IUPAC Name]
3-Bromo-N'-[(E)-(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]benzohydrazide [ACD/IUPAC Name]
3-Bromo-N'-[(E)-(1-éthyl-5-méthyl-1H-pyrazol-4-yl)méthylène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-, 2-[(1E)-(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]hydrazide [ACD/Index Name]
3-Bromo-benzoic acid (1-ethyl-5-methyl-1H-pyrazol-4-ylmethylene)-hydrazide
3-bromo-N'-[(E)-(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylidene]benzohydrazide
3-bromo-N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]benzamide
3-BROMO-N`-[(1E)-(1-ETHYL-5-METHYL-1H-PYRAZOL-4-YL)METHYLIDENE]BENZOHYDRAZIDE
3-BROMO-N`-[(1E)-(1-ETHYL-5-METHYLPYRAZOL-4-YL)METHYLIDENE]BENZOHYDRAZIDE
490033-09-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15605905 [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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.7E-007 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):  11.06
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -9.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.098
      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)    :   0.0043
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0333
 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):  2.27E-005 Pa (1.7E-007 mm Hg)
  Log Koa (Koawin est  ): 13.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  3.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8936 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3716
      Log Koc:  3.570 

 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 = 1.858 (BCF = 72.16)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.627E+008  hours   (1.095E+007 days)
    Half-Life from Model Lake : 2.866E+009  hours   (1.194E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.000156        2.25         1000       
   Water     9.6             1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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