ChemSpider 2D Image | Letosteine | C10H17NO4S2

Letosteine

  • Molecular FormulaC10H17NO4S2
  • Average mass279.376 Da
  • Monoisotopic mass279.059906 Da
  • ChemSpider ID61958

More details:






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

2-[2-[(2-Ethoxy-2-oxoethyl)thio]ethyl]-4-thiazolidinecarboxylic Acid
2-[2-[(Carboxymethyl)thio]ethyl]-4-thiazolidinecarboxylic Acid 2-Ethyl Ester
2-{2-[(2-Ethoxy-2-oxoethyl)sulfanyl]ethyl}-1,3-thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
2-{2-[(2-Ethoxy-2-oxoethyl)sulfanyl]ethyl}-1,3-thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
258-879-3 [EINECS]
4307
4-Thiazolidinecarboxylic acid, 2-[2-[(2-ethoxy-2-oxoethyl)thio]ethyl]- [ACD/Index Name]
53943-88-7 [RN]
6MVF9U95DW
Acide 2-{2-[(2-éthoxy-2-oxoéthyl)sulfanyl]éthyl}-1,3-thiazolidine-4-carboxylique [French] [ACD/IUPAC Name]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A dicarboxylic acid monoester that is the monoethyl ester of 2-{2-[(carboxymethyl)sulfanyl]ethyl}-1,3-thiazolidine-4-carboxylic acid. A mucolytic used in the treatment of chronic bronchopneumopathies and related conditions. ChEBI CHEBI:88271

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

Density: 1.3±0.1 g/cm3
Boiling Point: 470.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.2±6.0 kJ/mol
Flash Point: 238.1±28.7 °C
Index of Refraction: 1.548
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 217.5±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) =  -2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-009  (Modified Grain method)
    MP  (exp database):  142 deg C
    Subcooled liquid VP: 5.4E-008 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):  7222
       log Kow used: -2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4831.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.01  (KowWin est)
  Log Kaw used:  -10.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0152
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1111  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1025  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6819
   Biowin6 (MITI Non-Linear Model):   0.3709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3553
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.2E-006 Pa (5.4E-008 mm Hg)
  Log Koa (Koawin est  ): 8.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  0.000182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.0143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.3816 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.45
      Log Koc:  1.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.03E+009  hours   (1.262E+008 days)
    Half-Life from Model Lake : 3.305E+010  hours   (1.377E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.09e-005       1.23         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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