ChemSpider 2D Image | Ethyl 3-[(3,4-dichlorobenzoyl)amino]-3-(4-ethoxyphenyl)propanoate | C20H21Cl2NO4

Ethyl 3-[(3,4-dichlorobenzoyl)amino]-3-(4-ethoxyphenyl)propanoate

  • Molecular FormulaC20H21Cl2NO4
  • Average mass410.291 Da
  • Monoisotopic mass409.084778 Da
  • ChemSpider ID3782226

More details:

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

3-[(3,4-Dichlorobenzoyl)amino]-3-(4-éthoxyphényl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[(3,4-dichlorobenzoyl)amino]-4-ethoxy-, ethyl ester [ACD/Index Name]
Ethyl 3-[(3,4-dichlorobenzoyl)amino]-3-(4-ethoxyphenyl)propanoate [ACD/IUPAC Name]
Ethyl-3-[(3,4-dichlorbenzoyl)amino]-3-(4-ethoxyphenyl)propanoat [German] [ACD/IUPAC Name]
3-(3,4-Dichloro-benzoylamino)-3-(4-ethoxy-phenyl)-propionic acid ethyl ester
ethyl 3-[(3,4-dichlorophenyl)carbonylamino]-3-(4-ethoxyphenyl)propanoate
ethyl 3-{[(3,4-dichlorophenyl)carbonyl]amino}-3-(4-ethoxyphenyl)propanoate

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

A3298/0140193 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 553.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.3±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4713.39
ACD/KOC (pH 5.5): 14823.99
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4713.35
ACD/KOC (pH 7.4): 14823.85
Polar Surface Area: 65 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 325.1±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-011  (Modified Grain method)
    Subcooled liquid VP: 5.23E-009 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):  0.09172
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.160E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -11.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7036
   Biowin2 (Non-Linear Model)     :   0.8976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9071  (months      )
   Biowin4 (Primary Survey Model) :   3.4366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3663
   Biowin6 (MITI Non-Linear Model):   0.0646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9026
 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):  6.97E-007 Pa (5.23E-009 mm Hg)
  Log Koa (Koawin est  ): 16.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3 
       Octanol/air (Koa) model:  1.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7171 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.687E+004
      Log Koc:  4.227 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.321 (BCF = 2094)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+010  hours   (6.96E+008 days)
    Half-Life from Model Lake : 1.822E+011  hours   (7.592E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       6.47e-005       5.16         1000       
   Water     5.25            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  25.6            1.3e+004     0          
     Persistence Time: 3.8e+003 hr

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