ChemSpider 2D Image | 5-{(E)-[(3-Fluorobenzoyl)hydrazono]methyl}-2-methoxybenzyl acetate | C18H17FN2O4

5-{(E)-[(3-Fluorobenzoyl)hydrazono]methyl}-2-methoxybenzyl acetate

  • Molecular FormulaC18H17FN2O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267362

  • Double-bond stereo - Double-bond stereo

More details:

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

5-{(E)-[(3-Fluorbenzoyl)hydrazono]methyl}-2-methoxybenzyl-acetat [German] [ACD/IUPAC Name]
5-{(E)-[(3-Fluorobenzoyl)hydrazono]methyl}-2-methoxybenzyl acetate [ACD/IUPAC Name]
5-{(E)-[2-(3-fluorobenzoyl)hydrazinylidene]methyl}-2-methoxybenzyl acetate
Acétate de 5-{(E)-[(3-fluorobenzoyl)hydrazono]méthyl}-2-méthoxybenzyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-fluoro-, 2-[(1E)-[3-[(acetyloxy)methyl]-4-methoxyphenyl]methylene]hydrazide [ACD/Index Name]
(5-{(1E)-2-[(3-fluorophenyl)carbonylamino]-2-azavinyl}-2-methoxyphenyl)methyl cetate
[5-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]methyl acetate
{5-[(1E)-{[(3-FLUOROPHENYL)FORMAMIDO]IMINO}METHYL]-2-METHOXYPHENYL}METHYL ACETATE
5-[(E)-{2-[(3-fluorophenyl)carbonyl]hydrazinylidene}methyl]-2-methoxybenzyl acetate
5-[2-(3-fluorobenzoyl)carbohydrazonoyl]-2-methoxybenzyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40707978 [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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-010  (Modified Grain method)
    Subcooled liquid VP: 5.25E-008 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):  13.67
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.028E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -11.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0797
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1134  (months      )
   Biowin4 (Primary Survey Model) :   3.6705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2370
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3845
 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):  7E-006 Pa (5.25E-008 mm Hg)
  Log Koa (Koawin est  ): 14.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  97.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3625 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7029
      Log Koc:  3.847 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.047E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.824  days   
  Kb Half-Life at pH 7:     198.236  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.726 (BCF = 53.19)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.253E+010  hours   (5.221E+008 days)
    Half-Life from Model Lake : 1.367E+011  hours   (5.696E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       1.04e-005       6.06         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.363           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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