ChemSpider 2D Image | Ethyl N-(4-tert-butylbenzoyl)tryptophanate | C24H28N2O3

Ethyl N-(4-tert-butylbenzoyl)tryptophanate

  • Molecular FormulaC24H28N2O3
  • Average mass392.491 Da
  • Monoisotopic mass392.209991 Da
  • ChemSpider ID2067128

More details:

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

Ethyl N-(4-tert-butylbenzoyl)tryptophanate
Ethyl N-[4-(2-methyl-2-propanyl)benzoyl]tryptophanate [ACD/IUPAC Name]
Ethyl-N-[4-(2-methyl-2-propanyl)benzoyl]tryptophanat [German] [ACD/IUPAC Name]
N-[4-(2-Méthyl-2-propanyl)benzoyl]tryptophanate d'éthyle [French] [ACD/IUPAC Name]
Tryptophan, N-[4-(1,1-dimethylethyl)benzoyl]-, ethyl ester [ACD/Index Name]
2-(4-tert-Butyl-benzoylamino)-3-(1H-indol-3-yl)-propionic acid ethyl ester
ethyl 2-[(4-tert-butylphenyl)formamido]-3-(1H-indol-3-yl)propanoate
ethyl 2-{[4-(tert-butyl)phenyl]carbonylamino}-3-indol-3-ylpropanoate

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

BAS 00565149 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.3±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4108.98
ACD/KOC (pH 5.5): 13437.07
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4108.98
ACD/KOC (pH 7.4): 13437.05
Polar Surface Area: 71 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 339.5±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-012  (Modified Grain method)
    Subcooled liquid VP: 3.65E-010 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):  0.09518
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.759E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -12.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8158
   Biowin2 (Non-Linear Model)     :   0.9552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1308  (months      )
   Biowin4 (Primary Survey Model) :   3.4939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1011
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3330
 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):  4.87E-008 Pa (3.65E-010 mm Hg)
  Log Koa (Koawin est  ): 17.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.6 
       Octanol/air (Koa) model:  9.23E+004 
   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 = 215.7612 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 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    :  2.105E+005
      Log Koc:  5.323 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.406 (BCF = 2547)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.345E+010  hours   (3.477E+009 days)
    Half-Life from Model Lake : 9.103E+011  hours   (3.793E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.00019         1.19         1000       
   Water     4.79            1.44e+003    1000       
   Soil      65.9            2.88e+003    1000       
   Sediment  29.3            1.3e+004     0          
     Persistence Time: 3.97e+003 hr

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