ChemSpider 2D Image | Erdosteine | C8H11NO4S2

Erdosteine

  • Molecular FormulaC8H11NO4S2
  • Average mass249.307 Da
  • Monoisotopic mass249.012955 Da
  • ChemSpider ID59073

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

({2-Oxo-2-[(2-oxotetrahydro-3-thienyl)amino]ethyl}sulfanyl)acetic acid
({2-Oxo-2-[(2-oxotetrahydro-3-thiophenyl)amino]ethyl}sulfanyl)acetic acid [ACD/IUPAC Name]
({2-Oxo-2-[(2-oxotetrahydro-3-thiophenyl)amino]ethyl}sulfanyl)essigsäure [German] [ACD/IUPAC Name]
({2-Oxo-2-[(2-oxotetrahydrothiophen-3-yl)amino]ethyl}sulfanyl)acetic acid
(±)-[[[(Tetrahydro-2-oxo-3-thienyl)carbamoyl]methyl]thio]acetic Acid
[[2-Oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]acetic Acid
2-[[2-Oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]acetic acid
6032
76J0853EKA
84611-23-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KW-9144 [DBID]
PV 144 [DBID]
RV 144 [DBID]
RV-144 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      ADA inhibitor TargetMol T1229
    • Bio Activity:

      ADA TargetMol T1229
      Enzyme TargetMol T1229
      Erdosteine is a mucolytic which is used in treatment of excessive viscous mucus. MedChem Express
      Erdosteine is a mucolytic which is used in treatment of excessive viscous mucus.; Target: Others; Erdosteine is a thiol derivative developed for the treatment of chronic obstructive bronchitis, including acute infective exacerbation of chronic bronchitis. MedChem Express HY-B0289
      Erdosteine is a mucolytic which is used in treatment of excessive viscous mucus.;Target: Erdosteine is a thiol derivative developed for the treatment of chronic obstructive bronchitis, including acute infective exacerbation of chronic bronchitis. Erdosteine modulates mucus production and viscosity and increases mucociliary transport, thereby improving expectoration. It also exhibits inhibitory activity against the effects of free radicals produced by cigarette smoke. Erdosteine is associated with a low incidence of adverse events, most of which are gastrointestinal and generally mild [1]. MedChem Express HY-B0289
      Others MedChem Express HY-B0289

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

Density: 1.5±0.1 g/cm3
Boiling Point: 590.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 96.2±6.0 kJ/mol
Flash Point: 310.8±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 58.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -2.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 69.5±5.0 dyne/cm
Molar Volume: 167.8±5.0 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) =  -1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-007 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):  1.736e+005
       log Kow used: -1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.500E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.01  (KowWin est)
  Log Kaw used:  -15.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9117
   Biowin2 (Non-Linear Model)     :   0.9428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9586  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0791  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4290
   Biowin6 (MITI Non-Linear Model):   0.1903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3064
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  30.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2258 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.79E+013  hours   (1.996E+012 days)
    Half-Life from Model Lake : 5.225E+014  hours   (2.177E+013 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       2.88e-009       8.49         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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