ChemSpider 2D Image | Ethyl 4-{5-[(E)-{[(4-methyl-2-nitrophenoxy)acetyl]hydrazono}methyl]-2-furyl}benzoate | C23H21N3O7

Ethyl 4-{5-[(E)-{[(4-methyl-2-nitrophenoxy)acetyl]hydrazono}methyl]-2-furyl}benzoate

  • Molecular FormulaC23H21N3O7
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5272418

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{5-[(E)-{[2-(4-Méthyl-2-nitrophénoxy)acétyl]hydrazono}méthyl]-2-furyl}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-[(E)-[2-[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-furanyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-{5-[(E)-{[(4-methyl-2-nitrophenoxy)acetyl]hydrazono}methyl]-2-furyl}benzoate [ACD/IUPAC Name]
Ethyl-4-{5-[(E)-{[(4-methyl-2-nitrophenoxy)acetyl]hydrazono}methyl]-2-furyl}benzoat [German] [ACD/IUPAC Name]
394674-79-4 [RN]
4-(5-{[2-(4-Methyl-2-nitro-phenoxy)-acetyl]-hydrazonomethyl}-furan-2-yl)-benzoic acid ethyl ester
ethyl 4-[5-[(E)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
ETHYL 4-{5-[(1E)-{[2-(4-METHYL-2-NITROPHENOXY)ACETAMIDO]IMINO}METHYL]FURAN-2-YL}BENZOATE
ethyl 4-{5-[(E)-{2-[(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene}methyl]furan-2-yl}benzoate

    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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-014  (Modified Grain method)
    Subcooled liquid VP: 7.94E-012 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):  0.09701
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.144E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -14.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5883
   Biowin2 (Non-Linear Model)     :   0.7300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0392  (months      )
   Biowin4 (Primary Survey Model) :   3.3256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0746
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2533
 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):  1.06E-009 Pa (7.94E-012 mm Hg)
  Log Koa (Koawin est  ): 18.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+003 
       Octanol/air (Koa) model:  7.66E+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 = 102.5675 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 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    :  4.628E+005
      Log Koc:  5.665 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.597E-002  L/mol-sec
  Kb Half-Life at pH 8:     222.988  days   
  Kb Half-Life at pH 7:       6.105  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.715 (BCF = 518.6)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.896E+012  hours   (2.457E+011 days)
    Half-Life from Model Lake : 6.432E+013  hours   (2.68E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.000206        2.5          1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.57            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement