ChemSpider 2D Image | N'-[(E)-(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2-[4-(2-methyl-2-propanyl)phenoxy]acetohydrazide | C23H25ClN4O2

N'-[(E)-(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2-[4-(2-methyl-2-propanyl)phenoxy]acetohydrazide

  • Molecular FormulaC23H25ClN4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5265273

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetic acid, 2-[4-(1,1-dimethylethyl)phenoxy]-, 2-[(1E)-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(5-Chlor-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylen]-2-[4-(2-methyl-2-propanyl)phenoxy]acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2-[4-(2-methyl-2-propanyl)phenoxy]acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(5-Chloro-3-méthyl-1-phényl-1H-pyrazol-4-yl)méthylène]-2-[4-(2-méthyl-2-propanyl)phénoxy]acétohydrazide [French] [ACD/IUPAC Name]
2-(4-tert-butylphenoxy)-N'-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]acetohydrazide
2-(4-tert-butylphenoxy)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
2-(4-TERT-BUTYLPHENOXY)-N`-[(1E)-(5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)METHYLIDENE]ACETOHYDRAZIDE
2-(4-TERT-BUTYLPHENOXY)-N`-[(1E)-(5-CHLORO-3-METHYL-1-PHENYLPYRAZOL-4-YL)METHYLIDENE]ACETOHYDRAZIDE
485317-98-4 [RN]
TVWWSDQVGLOIPX-AFUMVMLFSA-N

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

AG-690/08638007 [DBID]
BAS 00283141 [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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-013  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.03972
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.910E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -13.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4936
   Biowin2 (Non-Linear Model)     :   0.1053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7304  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1267
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9145
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 19.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  5.36E+006 
   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 =  76.6443 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.675 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    :  6.062E+005
      Log Koc:  5.783 

 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 = 3.566 (BCF = 3684)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.103E+012  hours   (1.293E+011 days)
    Half-Life from Model Lake : 3.385E+013  hours   (1.41E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       3.47e-006       3.35         1000       
   Water     1.9             4.32e+003    1000       
   Soil      69.9            8.64e+003    1000       
   Sediment  28.2            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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