ChemSpider 2D Image | N'-[(E)-(3-Bromophenyl)methylene]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide | C14H15BrN4O

N'-[(E)-(3-Bromophenyl)methylene]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide

  • Molecular FormulaC14H15BrN4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5275666

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-1-acetic acid, 3,5-dimethyl-, 2-[(1E)-(3-bromophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(3-Bromophenyl)methylene]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(3-Bromophényl)méthylène]-2-(3,5-diméthyl-1H-pyrazol-1-yl)acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(3-Bromphenyl)methylen]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazid [German] [ACD/IUPAC Name]
(3,5-Dimethyl-pyrazol-1-yl)-acetic acid (3-bromo-benzylidene)-hydrazide
342637-85-8 [RN]
BMNJOQJJNZJEPQ-LZYBPNLTSA-N
N-[(3-BROMOPHENYL)METHYLIDENEAMINO]-2-(3,5-DIMETHYLPYRAZOL-1-YL)ACETAMIDE
N'-[(E)-(3-bromophenyl)methylidene]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide
N-[(E)-(3-bromophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide

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

AK-968/40605619 [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) =  3.26

 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):  12.53
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  404.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.011E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5870
   Biowin2 (Non-Linear Model)     :   0.0932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1727  (months      )
   Biowin4 (Primary Survey Model) :   3.0735  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0454
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3255
 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  ): 13.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  8.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.4125 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 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    :  8332
      Log Koc:  3.921 

 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 = 1.809 (BCF = 64.48)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.576E+008  hours   (3.573E+007 days)
    Half-Life from Model Lake : 9.355E+009  hours   (3.898E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       4.83e-005       1.23         1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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