ChemSpider 2D Image | 2-(4-Chloro-3,5-dimethylphenoxy)-N'-[(E)-{5-[(4-cyanophenoxy)methyl]-2-furyl}methylene]acetohydrazide | C23H20ClN3O4

2-(4-Chloro-3,5-dimethylphenoxy)-N'-[(E)-{5-[(4-cyanophenoxy)methyl]-2-furyl}methylene]acetohydrazide

  • Molecular FormulaC23H20ClN3O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267835

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(4-Chlor-3,5-dimethylphenoxy)-N'-[(E)-{5-[(4-cyanphenoxy)methyl]-2-furyl}methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(4-Chloro-3,5-dimethylphenoxy)-N'-[(E)-{5-[(4-cyanophenoxy)methyl]-2-furyl}methylene]acetohydrazide [ACD/IUPAC Name]
2-(4-Chloro-3,5-diméthylphénoxy)-N'-[(E)-{5-[(4-cyanophénoxy)méthyl]-2-furyl}méthylène]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-(4-chloro-3,5-dimethylphenoxy)-, 2-[(1E)-[5-[(4-cyanophenoxy)methyl]-2-furanyl]methylene]hydrazide [ACD/Index Name]
(4-Chloro-3,5-dimethyl-phenoxy)-acetic acid [5-(4-cyano-phenoxymethyl)-furan-2-ylmethylene]-hydrazide
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-[5-[(4-cyanophenoxy)methyl]furan-2-yl]methylideneamino]acetamide
2-(4-chloro-3,5-dimethylphenoxy)-N'-[(E)-{5-[(4-cyanophenoxy)methyl]furan-2-yl}methylidene]acetohydrazide
515123-09-8 [RN]
MFCD03758201
N-((1E)-2-{5-[(4-cyanophenoxy)methyl](2-furyl)}-1-azavinyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41925938 [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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.88E-011 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):  0.04658
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -12.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0368
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6766  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0103
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6654
 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):  6.51E-009 Pa (4.88E-011 mm Hg)
  Log Koa (Koawin est  ): 17.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  461 
       Octanol/air (Koa) model:  2.19E+005 
   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 = 185.3722 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.59E+005
      Log Koc:  5.747 

 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 = 3.192 (BCF = 1555)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.991E+011  hours   (1.663E+010 days)
    Half-Life from Model Lake : 4.354E+012  hours   (1.814E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.000142        1.38         1000       
   Water     2.83            4.32e+003    1000       
   Soil      81.8            8.64e+003    1000       
   Sediment  15.4            3.89e+004    0          
     Persistence Time: 9.52e+003 hr

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