ChemSpider 2D Image | 1,2-Propandithiol | C3H8S2

1,2-Propandithiol

  • Molecular FormulaC3H8S2
  • Average mass108.226 Da
  • Monoisotopic mass108.006737 Da
  • ChemSpider ID55160

More details:






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

1,2-Dimercaptopropane
1,2-Propandithiol
1,2-Propandithiol [German] [ACD/IUPAC Name]
1,2-Propanedithiol [ACD/Index Name] [ACD/IUPAC Name]
1,2-Propanedithiol [French] [ACD/IUPAC Name]
212-398-5 [EINECS]
814-67-5 [RN]
Propane-1,2-dithiol
SHY1&1SH [WLN]
1,2-propane dithiol
More...

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

GS64223D79 [DBID]
UNII:GS64223D79 [DBID]
AI3-28941 [DBID]
AIDS081874 [DBID]
AIDS-081874 [DBID]
BRN 1731080 [DBID]
FEMA No. 3520 [DBID]
NSC 72085 [DBID]
NSC72085 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      863 (estimated with error: 46) NIST Spectra mainlib_234100
      873 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 130 C; CAS no: 814675; Active phase: OV-101; Carrier gas: Ar; Substrate: Gas-Chrom Q; Data type: Kovats RI; Authors: Zygmunt, B.; Wardencki, W.; Staszewski, R., Gas chromatographic identification of thiols in the naphta cut from Libyan crude oil, J. Chromatogr., 265, 1983, 136-138.) NIST Spectra nist ri
      880 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 130 C; CAS no: 814675; Active phase: OV-101; Carrier gas: Ar; Substrate: Gas-Chrom Q; Data type: Kovats RI; Authors: Zygmunt, B.; Wardencki, W.; Staszewski, R., Gas chromatographic identification of thiols in the naphta cut from Libyan crude oil, J. Chromatogr., 265, 1983, 136-138.) NIST Spectra nist ri
      895 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 814675; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 814675; Active phase: Apiezon M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri
      1355 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 814675; Active phase: PEG-20M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 155.2±13.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 35.0±0.0 °C
Index of Refraction: 1.507
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.23
ACD/KOC (pH 5.5): 196.51
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.14
ACD/KOC (pH 7.4): 195.04
Polar Surface Area: 78 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 106.5±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  152 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4484
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1325.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -2.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6960
   Biowin2 (Non-Linear Model)     :   0.8134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9600  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3893
   Biowin6 (MITI Non-Linear Model):   0.4380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6167
 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):  445 Pa (3.34 mm Hg)
  Log Koa (Koawin est  ): 3.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-009 
       Octanol/air (Koa) model:  1.57E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-007 
       Mackay model           :  5.39E-007 
       Octanol/air (Koa) model:  1.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.7404 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.91E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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 = 0.554 (BCF = 3.581)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000163 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.798  hours
    Half-Life from Model Lake :      139.6  hours   (5.816 days)

 Removal In Wastewater Treatment:
    Total removal:               9.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                7.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.899           2.77         1000       
   Water     39.9            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 245 hr




                    

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