ChemSpider 2D Image | N'-[(E)-{3-[(4-Fluorophenoxy)methyl]-4-methoxyphenyl}methylene]-1H-pyrazole-3-carbohydrazide | C19H17FN4O3

N'-[(E)-{3-[(4-Fluorophenoxy)methyl]-4-methoxyphenyl}methylene]-1H-pyrazole-3-carbohydrazide

  • Molecular FormulaC19H17FN4O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267070

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-pyrazole-3-carboxylic acid, 2-[(1E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylene]hydrazide
1H-Pyrazole-5-carboxylic acid, 2-[(1E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylene]hydrazide [ACD/Index Name]
N'-[(E)-{3-[(4-Fluorophenoxy)methyl]-4-methoxyphenyl}methylene]-1H-pyrazole-3-carbohydrazide
N'-[(E)-{3-[(4-Fluorophenoxy)methyl]-4-methoxyphenyl}methylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-{3-[(4-Fluorophénoxy)méthyl]-4-méthoxyphényl}méthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-{3-[(4-Fluorphenoxy)methyl]-4-methoxyphenyl}methylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxylic acid [3-(4-fluoro-phenoxymethyl)-4-methoxy-benzylidene]-hydrazide
304652-65-1 [RN]
JAVKUOCLMUVLOV-SSDVNMTOSA-N
MFCD02128279
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40358120 [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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-012  (Modified Grain method)
    Subcooled liquid VP: 3.58E-010 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):  15.47
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.355E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -14.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0260
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8619  (months      )
   Biowin4 (Primary Survey Model) :   3.4840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0330
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2794
 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):  4.77E-008 Pa (3.58E-010 mm Hg)
  Log Koa (Koawin est  ): 17.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.8 
       Octanol/air (Koa) model:  4.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5695 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.464E+004
      Log Koc:  4.165 

 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 = 1.546 (BCF = 35.15)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.04E+013  hours   (4.335E+011 days)
    Half-Life from Model Lake : 1.135E+014  hours   (4.729E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       2.3e-006        3            1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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