2-Oxo-2-phenylethyl N-(4-chlorobenzoyl)tryptophanate

Molecular FormulaC₂₆H₂₁ClN₂O₄
Average mass460.909 Da
Monoisotopic mass460.118988 Da
ChemSpider ID4378523

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Names and Synonyms
Database ID(s)

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

2-Oxo-2-phenylethyl N-(4-chlorobenzoyl)tryptophanate [ACD/IUPAC Name]

2-Oxo-2-phenylethyl-N-(4-chlorbenzoyl)tryptophanat [German] [ACD/IUPAC Name]

N-(4-Chlorobenzoyl)tryptophanate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]

Tryptophan, N-(4-chlorobenzoyl)-, 2-oxo-2-phenylethyl ester [ACD/Index Name]

2-(4-Chloro-benzoylamino)-3-(1H-indol-3-yl)-propionic acid 2-oxo-2-phenyl-ethyl ester

2-OXO-2-PHENYLETHYL 2-[(4-CHLOROPHENYL)FORMAMIDO]-3-(1H-INDOL-3-YL)PROPANOATE

2-oxo-2-phenylethyl N-[(4-chlorophenyl)carbonyl]tryptophanate

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

Density:	1.3±0.1 g/cm³
Boiling Point:	725.5±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization:	105.9±3.0 kJ/mol
Flash Point:	392.6±32.9 °C
Index of Refraction:	1.658
Molar Refractivity:	126.8±0.3 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	1

ACD/LogP:	5.25
ACD/LogD (pH 5.5):	4.68
ACD/BCF (pH 5.5):	2117.72
ACD/KOC (pH 5.5):	8360.90
ACD/LogD (pH 7.4):	4.68
ACD/BCF (pH 7.4):	2117.71
ACD/KOC (pH 7.4):	8360.85
Polar Surface Area:	88 Å²
Polarizability:	50.3±0.5 10^-24cm³
Surface Tension:	59.0±3.0 dyne/cm
Molar Volume:	344.2±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-015  (Modified Grain method)
    Subcooled liquid VP: 1.52E-012 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):  0.2146
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.030E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -15.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9196
   Biowin2 (Non-Linear Model)     :   0.9586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9847  (months      )
   Biowin4 (Primary Survey Model) :   3.3659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0067
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7336
 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):  2.03E-010 Pa (1.52E-012 mm Hg)
  Log Koa (Koawin est  ): 20.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+004 
       Octanol/air (Koa) model:  5.56E+007 
   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 = 213.8303 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.796E+005
      Log Koc:  5.254 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.226E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.102  days   
  Kb Half-Life at pH 7:     111.015  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.861 (BCF = 72.68)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.426E+014  hours   (1.844E+013 days)
    Half-Life from Model Lake : 4.828E+015  hours   (2.012E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       1.56e-005       1.2          1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.43            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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2-Oxo-2-phenylethyl N-(4-chlorobenzoyl)tryptophanate

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