ChemSpider 2D Image | Ethyl 4-({[(3-phenylpropanoyl)oxy]acetyl}amino)benzoate | C20H21NO5

Ethyl 4-({[(3-phenylpropanoyl)oxy]acetyl}amino)benzoate

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID1009273

More details:






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

4-({2-[(3-Phénylpropanoyl)oxy]acétyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 2-[[4-(ethoxycarbonyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]
Ethyl 4-({[(3-phenylpropanoyl)oxy]acetyl}amino)benzoate [ACD/IUPAC Name]
Ethyl-4-({[(3-phenylpropanoyl)oxy]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}methyl 3-phenylpropanoate
C20H21NO5
ethyl 4-(2-((3-phenylpropanoyl)oxy)acetamido)benzoate

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

ZINC00959584 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 557.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.7±27.3 °C
Index of Refraction: 1.583
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.19
ACD/KOC (pH 5.5): 1915.11
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.18
ACD/KOC (pH 7.4): 1915.08
Polar Surface Area: 82 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 290.6±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-010  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  1.957
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -11.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3196
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6359
   Biowin6 (MITI Non-Linear Model):   0.5766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1522
 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):  4.81E-006 Pa (3.61E-008 mm Hg)
  Log Koa (Koawin est  ): 15.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1463 E-12 cm3/molecule-sec
      Half-Life =     0.814 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1277
      Log Koc:  3.106 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.355E-001  L/mol-sec
  Kb Half-Life at pH 8:      34.070  days   
  Kb Half-Life at pH 7:     340.703  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.427 (BCF = 267.2)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.158E+010  hours   (4.826E+008 days)
    Half-Life from Model Lake : 1.263E+011  hours   (5.264E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       2.25e-005       19.5         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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