ChemSpider 2D Image | Ecadotril | C21H23NO4S


  • Molecular FormulaC21H23NO4S
  • Average mass385.477 Da
  • Monoisotopic mass385.134766 Da
  • ChemSpider ID54591
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

112573-73-6 [RN]
BAY y 7432
Benzyl N-[(2S)-3-(acetylsulfanyl)-2-benzylpropanoyl]glycinate [ACD/IUPAC Name]
Benzyl-N-[(2S)-3-(acetylsulfanyl)-2-benzylpropanoyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(2S)-3-(acetylthio)-1-oxo-2-(phenylmethyl)propyl]-, phenylmethyl ester [ACD/Index Name]
N-((S)-a-(Mercaptomethyl)hydrocinnamoyl)glycine Benzyl Ester Acetate (Ester)
N-[(2S)-3-(Acétylsulfanyl)-2-benzylpropanoyl]glycinate de benzyle [French] [ACD/IUPAC Name]

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

NCGC00016945-01 [DBID]
S 049 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.2±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 106.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.65
ACD/KOC (pH 5.5): 1447.00
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.65
ACD/KOC (pH 7.4): 1447.00
Polar Surface Area: 98 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 319.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.8E-009 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):  9.175
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.528E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -12.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2592
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0551
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4004
 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):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 15.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  605 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7522 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.299E+004
      Log Koc:  4.114 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.013E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.439  days   
  Kb Half-Life at pH 7:     114.388  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.656 (BCF = 45.29)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+011  hours   (4.201E+009 days)
    Half-Life from Model Lake :   1.1E+012  hours   (4.583E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       6.67e-005       6.46         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr


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