ChemSpider 2D Image | MFCD00522688 | C20H19ClN2O3

MFCD00522688

  • Molecular FormulaC20H19ClN2O3
  • Average mass370.829 Da
  • Monoisotopic mass370.108429 Da
  • ChemSpider ID2066926

More details:

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

2-(2-Chloro-benzoylamino)-3-(1H-indol-3-yl)-propionic acid ethyl ester
Ethyl N-(2-chlorobenzoyl)tryptophanate [ACD/IUPAC Name]
Ethyl-N-(2-chlorbenzoyl)tryptophanat [German] [ACD/IUPAC Name]
MFCD00522688
N-(2-Chlorobenzoyl)tryptophanate d'éthyle [French] [ACD/IUPAC Name]
Tryptophan, N-(2-chlorobenzoyl)-, ethyl ester [ACD/Index Name]
1397000-86-0 [RN]
AC1MDC9N
AC1Q323M
AGN-PC-0K6VAG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/34567032 [DBID]
BAS 00558183 [DBID]
CBDivE_011999 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 603.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.6±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 101.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 596.59
    ACD/KOC (pH 5.5): 3376.21
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 596.58
    ACD/KOC (pH 7.4): 3376.18
    Polar Surface Area: 71 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 284.8±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-012  (Modified Grain method)
    Subcooled liquid VP: 9.52E-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):  1.556
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -12.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8276
   Biowin2 (Non-Linear Model)     :   0.9559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1842  (months      )
   Biowin4 (Primary Survey Model) :   3.5132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1029
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1623
 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):  1.27E-007 Pa (9.52E-010 mm Hg)
  Log Koa (Koawin est  ): 16.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.6 
       Octanol/air (Koa) model:  1.76E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.5937 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.876E+004
      Log Koc:  4.688 

 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 = 2.432 (BCF = 270.3)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.819E+011  hours   (1.174E+010 days)
    Half-Life from Model Lake : 3.075E+012  hours   (1.281E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       2.76e-005       1.21         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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