ChemSpider 2D Image | Ecadotril | C21H23NO4S

Ecadotril

  • 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

(S)-Acetorphan
112573-73-6 [RN]
6XSR933SRK
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]
écadotril [French] [INN]
ecadotrilo [Spanish] [INN]
ecadotrilum [Latin] [INN]
More...

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

6896 [DBID]
NCGC00016945-01 [DBID]
S 049 [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: 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:
           Esters
    
     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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