ChemSpider 2D Image | Ethyl 4-acetyl-2-[({[(2E)-3-(3,4-dichlorophenyl)-2-propenoyl]oxy}acetyl)amino]-5-methyl-3-furoate | C21H19Cl2NO7

Ethyl 4-acetyl-2-[({[(2E)-3-(3,4-dichlorophenyl)-2-propenoyl]oxy}acetyl)amino]-5-methyl-3-furoate

  • Molecular FormulaC21H19Cl2NO7
  • Average mass468.284 Da
  • Monoisotopic mass467.053864 Da
  • ChemSpider ID10902639

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Furancarboxylic acid, 4-acetyl-2-[[2-[[(2E)-3-(3,4-dichlorophenyl)-1-oxo-2-propen-1-yl]oxy]acetyl]amino]-5-methyl-, ethyl ester [ACD/Index Name]
4-Acétyl-2-[(2-{[(2E)-3-(3,4-dichlorophényl)-2-propenoyl]oxy}acétyl)amino]-5-méthyl-3-furoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-acetyl-2-[({[(2E)-3-(3,4-dichlorophenyl)-2-propenoyl]oxy}acetyl)amino]-5-methyl-3-furoate [ACD/IUPAC Name]
Ethyl-4-acetyl-2-[({[(2E)-3-(3,4-dichlorphenyl)-2-propenoyl]oxy}acetyl)amino]-5-methyl-3-furoat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 671.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 359.8±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1406.71
ACD/KOC (pH 5.5): 6238.56
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1406.42
ACD/KOC (pH 7.4): 6237.26
Polar Surface Area: 112 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 336.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-012  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  0.2257
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.822E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -15.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7798
   Biowin2 (Non-Linear Model)     :   0.9645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8800  (months      )
   Biowin4 (Primary Survey Model) :   3.4140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4413
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4968
 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):  4.79E-008 Pa (3.59E-010 mm Hg)
  Log Koa (Koawin est  ): 19.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.7 
       Octanol/air (Koa) model:  5.69E+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 = 221.5431 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 224.2031 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.579 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.572 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  891.9
      Log Koc:  2.950 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.227E-001  L/mol-sec
  Kb Half-Life at pH 8:      36.015  days   
  Kb Half-Life at pH 7:       0.986  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.800 (BCF = 63.03)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.485E+013  hours   (2.285E+012 days)
    Half-Life from Model Lake : 5.983E+014  hours   (2.493E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       4.28e-007       1.11         1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.42            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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