ChemSpider 2D Image | Ethyl N-(2-acetoxybenzoyl)-L-phenylalaninate | C20H21NO5

Ethyl N-(2-acetoxybenzoyl)-L-phenylalaninate

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID138090

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Ethyl N-(2-acetoxybenzoyl)-L-phenylalaninate [ACD/IUPAC Name]
Ethyl-N-(2-acetoxybenzoyl)-L-phenylalaninat [German] [ACD/IUPAC Name]
L-Phenylalanine, N-[2-(acetyloxy)benzoyl]-, ethyl ester [ACD/Index Name]
N-(2-Acétoxybenzoyl)-L-phénylalaninate d'éthyle [French] [ACD/IUPAC Name]
76748-72-6 [RN]
APAEE
aspirin phenylalanine ethyl ester
ethyl (2S)-2-[(2-acetyloxybenzoyl)amino]-3-phenylpropanoate
ETHYL (2S)-2-{[2-(ACETYLOXY)PHENYL]FORMAMIDO}-3-PHENYLPROPANOATE
L-Phenylalanine, N-(2-(acetyloxy)benzoyl)-, ethyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.6±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.46
ACD/KOC (pH 5.5): 861.21
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.46
ACD/KOC (pH 7.4): 861.21
Polar Surface Area: 82 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 298.0±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-009  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  17.12
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.813E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -10.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.752
      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)    :   0.4868
   Biowin6 (MITI Non-Linear Model):   0.3474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4496
 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):  7.23E-006 Pa (5.42E-008 mm Hg)
  Log Koa (Koawin est  ): 13.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  13.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0637 E-12 cm3/molecule-sec
      Half-Life =     0.592 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2146
      Log Koc:  3.332 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.350E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.944  days   
  Kb Half-Life at pH 7:      59.441  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.578 (BCF = 37.81)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.794E+009  hours   (1.164E+008 days)
    Half-Life from Model Lake : 3.048E+010  hours   (1.27E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       6.6e-005        14.2         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

Click to predict properties on the Chemicalize site


Advertisement