ChemSpider 2D Image | Tiopronin | C5H9NO3S

Tiopronin

  • Molecular FormulaC5H9NO3S
  • Average mass163.195 Da
  • Monoisotopic mass163.030319 Da
  • ChemSpider ID5283

More details:






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

217-778-4 [EINECS]
Glycine, N-(2-mercapto-1-oxopropyl)- [ACD/Index Name]
N-(2-mercaptopropanoyl)glycine
N-(2-Sulfanylpropanoyl)glycin [German] [ACD/IUPAC Name]
N-(2-Sulfanylpropanoyl)glycine [ACD/IUPAC Name]
N-(2-Sulfanylpropanoyl)glycine [French] [ACD/IUPAC Name]
Thiola [Trade name]
Thiopronine
Tiopronin [INN] [JAN] [Wiki]
Tiopronine [French] [INN]
More...

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

33986_RIEDEL [DBID]
63794_FLUKA [DBID]
AIDS021211 [DBID]
AIDS-021211 [DBID]
BRN 1859822 [DBID]
CCRIS 1935 [DBID]
D01430 [DBID]
M6635_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Xn Abblis Chemicals AB1004812
    • Target Organs:

      Others TargetMol T1630
    • Bio Activity:

      Others MedChem Express HY-B0373
      Others TargetMol T1630
      Tiopronin is a prescription thiol drug used to control the rate of cystine precipitation and excretion in the disease cystinuria. MedChem Express
      Tiopronin is a prescription thiol drug used to control the rate of cystine precipitation and excretion in the disease cystinuria.; Target: Others; Tiopronin is used primarily for cystinuria and is well known in the cystinuric community. MedChem Express HY-B0373
      Tiopronin is a prescription thiol drug used to control the rate of cystine precipitation and excretion in the disease cystinuria.;Target: ;Tiopronin is used primarily for cystinuria and is well known in the cystinuric community. Depending on the severity of a person's cystinuria, tiopronin may be taken for life, possibly starting in early childhood. It may also be used for Wilson's disease (an overload of copper in the body), and certain types of rare arthritis, though tiopronin is not an anti-inflammatory. Tiopronin is also sometimes used as a stabilizing agent for metal nanoparticles. The thiol group binds to the nanoparticles, preventing coagulation [1, 2]. MedChem Express HY-B0373

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

Density: 1.3±0.1 g/cm3
Boiling Point: 418.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.7±6.0 kJ/mol
Flash Point: 206.8±24.6 °C
Index of Refraction: 1.519
Molar Refractivity: 38.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -2.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 126.1±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) =  -0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-005  (Modified Grain method)
    MP  (exp database):  96 deg C
    Subcooled liquid VP: 7.36E-005 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):  2.429e+005
       log Kow used: -0.66 (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:
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.66  (KowWin est)
  Log Kaw used:  -11.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9527
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1489  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2033  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5336
   Biowin6 (MITI Non-Linear Model):   0.5459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2355
 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):  0.00981 Pa (7.36E-005 mm Hg)
  Log Koa (Koawin est  ): 10.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  0.00764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2715 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0174 (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: -0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.348E+009  hours   (1.812E+008 days)
    Half-Life from Model Lake : 4.744E+010  hours   (1.977E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.07e-006       4.82         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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