ChemSpider 2D Image | Methyl N-{[3-(ethoxycarbonyl)phenyl]carbamoyl}-L-phenylalaninate | C20H22N2O5

Methyl N-{[3-(ethoxycarbonyl)phenyl]carbamoyl}-L-phenylalaninate

  • Molecular FormulaC20H22N2O5
  • Average mass370.399 Da
  • Monoisotopic mass370.152863 Da
  • ChemSpider ID1531705
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Phenylalanine, N-[[[3-(ethoxycarbonyl)phenyl]amino]carbonyl]-, methyl ester [ACD/Index Name]
Methyl N-{[3-(ethoxycarbonyl)phenyl]carbamoyl}-L-phenylalaninate [ACD/IUPAC Name]
Methyl-N-{[3-(ethoxycarbonyl)phenyl]carbamoyl}-L-phenylalaninat [German] [ACD/IUPAC Name]
N-{[3-(Éthoxycarbonyl)phényl]carbamoyl}-L-phénylalaninate de méthyle [French] [ACD/IUPAC Name]
(S)-ethyl 3-(3-(1-methoxy-1-oxo-3-phenylpropan-2-yl)ureido)benzoate
1173680-72-2 [RN]

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

ZINC02432202 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 512.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.5±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 323.70
ACD/KOC (pH 5.5): 2179.55
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 323.55
ACD/KOC (pH 7.4): 2178.52
Polar Surface Area: 94 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 299.8±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) =  4.06

 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):  1.588
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2944 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.161E-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:  -12.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1023
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6082  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3155
   Biowin6 (MITI Non-Linear Model):   0.1246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1183
 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  ): 16.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  3.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5470 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.957 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    :  1287
      Log Koc:  3.110 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.894E-002  L/mol-sec
  Kb Half-Life at pH 8:     101.622  days   
  Kb Half-Life at pH 7:       2.782  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.426 (BCF = 266.8)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.869E+010  hours   (2.445E+009 days)
    Half-Life from Model Lake : 6.402E+011  hours   (2.668E+010 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       3e-006          11.9         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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