ChemSpider 2D Image | dimercaprol | C3H8OS2

dimercaprol

  • Molecular FormulaC3H8OS2
  • Average mass124.225 Da
  • Monoisotopic mass124.001656 Da
  • ChemSpider ID2971

More details:



Featured data source



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

1,2-Dimercapto-3-propanol
1614
1-Propanol, 2,3-dimercapto- [ACD/Index Name]
2,3-Dimercapto-1-propanol
2,3-Dimercaptopropan-1-ol
2,3-Disulfanyl-1-propanol [ACD/IUPAC Name]
2,3-Disulfanyl-1-propanol [German] [ACD/IUPAC Name]
2,3-Disulfanyl-1-propanol [French] [ACD/IUPAC Name]
2,3-Disulfanylpropan-1-ol
2,3-Dithiopropan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0CPP32S55X [DBID]
CHEBI:64198 [DBID]
UNII:0CPP32S55X [DBID]
38520_FLUKA [DBID]
64046_RIEDEL [DBID]
AI3-61820 [DBID]
AIDS001889 [DBID]
AIDS-001889 [DBID]
BRN 1732058 [DBID]
C02924 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless oily liquid with a typically offensive mercaptan smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,many metals. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 105 mg kg-1, SCU-RAT LD50 2000 mg kg-1, IVN-MUS LD50 56 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/38-43 Alfa Aesar L03953
      24-26-36/37 Alfa Aesar L03953
      6.1 Alfa Aesar L03953
      Danger Biosynth W-105317
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L03953
      GHS06 Biosynth W-105317
      H301; H315; H319; H335 Biosynth W-105317
      H302-H315-H319-H317 Alfa Aesar L03953
      HARMFUL / IRRITANT Alfa Aesar L03953
      P261; P301+P310; P305+P351+P338 Biosynth W-105317
      P261-P280-P305+P351+P338-P362-P301+P312-P501a Alfa Aesar L03953
      Safety glasses. Keep off skin. Oxford University Chemical Safety Data (No longer updated) More details
      V03AB09 Wikidata Q413968
      Warning Alfa Aesar L03953
    • Target Organs:

      Chelator TargetMol T0781
    • Chemical Class:

      A dithiol that is propane-1,2-dithiol in which one of the methyl hydrogens is replaced by a hydroxy group. a chelating agent originally developed during World War II as an experimental antidote agains t the arsenic-based poison gas Lewisite, it has been used clinically since 1949 for the treatment of poisoning by arsenic, mercury and gold. It can also be used for treatment of poisoning by antimony, bismuth and possibly thallium, and (with sodium calcium edetate) in cases of acute leaad poisoning. Administration is by (painful) intramuscular injection of a suspension of dimercaprol in peanut oil , typically every 4 hours for 2-10 days depending on the toxicity. In the past, dimercaprol was also used for the treatment of Wilson's disease, a severely debilitating genetic disorder in which the b ody tends to retain copper, with resultant liver and brain injury. ChEBI CHEBI:64198
    • Compound Source:

      synthetic Microsource [01500252]
    • Bio Activity:

      Arsenic, Cadmium, Mercury TargetMol T0781
      Others TargetMol T0781
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 223.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 89.1±18.2 °C
Index of Refraction: 1.552
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 55.56
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.88
ACD/KOC (pH 7.4): 54.41
Polar Surface Area: 98 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 104.0±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0147  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  140 @ 40 mm Hg deg C
    VP  (exp database):  5.00E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.015e+004
       log Kow used: 0.16 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.7e+004 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36957 mg/L
    Wat Sol (Exper. database match) =  87000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.425E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -6.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8471
   Biowin2 (Non-Linear Model)     :   0.9139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0846  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7980  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5519
   Biowin6 (MITI Non-Linear Model):   0.6689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8550
 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):  0.667 Pa (0.005 mm Hg)
  Log Koa (Koawin est  ): 6.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-006 
       Octanol/air (Koa) model:  1.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000163 
       Mackay model           :  0.00036 
       Octanol/air (Koa) model:  0.000116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.0149 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.957
      Log Koc:  0.597 

 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: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.091E+005  hours   (4547 days)
    Half-Life from Model Lake : 1.191E+006  hours   (4.96E+004 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       0.0993          2.54         1000       
   Water     40.7            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0755          3.24e+003    0          
     Persistence Time: 490 hr




                    

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