ChemSpider 2D Image | 3588 | C3H8S2

3588

  • Molecular FormulaC3H8S2
  • Average mass108.226 Da
  • Monoisotopic mass108.006737 Da
  • ChemSpider ID13848090

More details:



Featured data source



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

1,3-Dimercaptopropane
1,3-Propandithiol [German] [ACD/IUPAC Name]
1,3-PROPANE DITHIOL
1,3-Propanedithiol [ACD/Index Name] [ACD/IUPAC Name]
1,3-Propanedithiol [French] [ACD/Index Name] [ACD/IUPAC Name]
109-80-8 [RN]
203-706-9 [EINECS]
3588
MFCD00004904 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 8263 [DBID]
R4LUJ82U52 [DBID]
81800_FLUKA [DBID]
AIDS081871 [DBID]
AIDS-081871 [DBID]
BRN 1071197 [DBID]
FEMA No. 3588 [DBID]
NDR-132 [DBID]
P50609_ALDRICH [DBID]
UNII:R4LUJ82U52 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      927 (estimated with error: 46) NIST Spectra mainlib_341481, replib_1445, replib_161352
      921 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 110 C; CAS no: 109808; Active phase: SE-30; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
      951 (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: 109808; 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: 109808; 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
      1457 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 109808; 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
      1448 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 110 C; CAS no: 109808; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      898 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 109808; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      861 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 200 C; CAS no: 109808; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sinha, N.K.; Guyer, D.E.; Gage, D.A.; Lira, C.T., Supercritical carbon dioxide extraction of onion flavors and their analysis by gas chromatography-mass spectrometry, J. Agric. Food Chem., 40, 1992, 842-845.) 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: 170.4±13.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 58.9±0.0 °C
Index of Refraction: 1.510
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.98
ACD/KOC (pH 5.5): 193.42
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.94
ACD/KOC (pH 7.4): 192.76
Polar Surface Area: 78 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 106.2±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -79 deg C
    BP  (exp database):  172.9 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3880
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  790.82 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:   2.87E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.991E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -2.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.876
      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)    :   0.5384
   Biowin6 (MITI Non-Linear Model):   0.6660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9141
 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):  165 Pa (1.24 mm Hg)
  Log Koa (Koawin est  ): 3.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-008 
       Octanol/air (Koa) model:  1.85E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-007 
       Mackay model           :  1.45E-006 
       Octanol/air (Koa) model:  1.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3346 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 0.611 (BCF = 4.08)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      22.28  hours
    Half-Life from Model Lake :      330.3  hours   (13.76 days)

 Removal In Wastewater Treatment:
    Total removal:               3.57  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                1.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.492           3.04         1000       
   Water     35.9            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.0967          3.24e+003    0          
     Persistence Time: 353 hr




                    

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