ChemSpider 2D Image | 4-Bromo-1,3-dimethyl-N'-[(E)-(2-methylphenyl)methylene]-1H-pyrazole-5-carbohydrazide | C14H15BrN4O

4-Bromo-1,3-dimethyl-N'-[(E)-(2-methylphenyl)methylene]-1H-pyrazole-5-carbohydrazide

  • Molecular FormulaC14H15BrN4O
  • Average mass335.199 Da
  • Monoisotopic mass334.042908 Da
  • ChemSpider ID7889987

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxylic acid, 4-bromo-1,3-dimethyl-, 2-[(1E)-(2-methylphenyl)methylene]hydrazide [ACD/Index Name]
4-Brom-1,3-dimethyl-N'-[(E)-(2-methylphenyl)methylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
4-Bromo-1,3-dimethyl-N'-[(E)-(2-methylphenyl)methylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
4-Bromo-1,3-diméthyl-N'-[(E)-(2-méthylphényl)méthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
490014-74-9 [RN]
4-bromo-1,3-dimethyl-N'-[(E)-(2-methylphenyl)methylidene]-1H-pyrazole-5-carbohydrazide
4-Bromo-2,5-dimethyl-2H-pyrazole-3-carboxylic acid (2-methyl-benzylidene)-hydrazide
4-bromo-2,5-dimethyl-N-[(E)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide
GITXOSSQHWCIJU-LZYBPNLTSA-N

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

AK-968/15604308 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.630
    Molar Refractivity: 82.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.30
    ACD/KOC (pH 5.5): 824.89
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.29
    ACD/KOC (pH 7.4): 824.79
    Polar Surface Area: 59 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 233.2±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.89  (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):  9.899
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -9.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.238
      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)    :  -0.0119
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3357
 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  ): 13.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  4.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9735 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.568 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    :  3246
      Log Koc:  3.511 

 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 = 1.902 (BCF = 79.73)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.162E+008  hours   (1.318E+007 days)
    Half-Life from Model Lake :  3.45E+009  hours   (1.437E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.000129        5.14         1000       
   Water     9.45            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement