ChemSpider 2D Image | R4LUJ82U52 | C3H8S2

R4LUJ82U52

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

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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]
203-706-9 [EINECS]
propane-1,3-dithiol
R4LUJ82U52
1,3-dimercaptopropane,98%
1,3-dithiolpropane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 8263 [DBID]
81800_FLUKA [DBID]
AIDS081871 [DBID]
AIDS-081871 [DBID]
BRN 1071197 [DBID]
FEMA No. 3588 [DBID]
NDR-132 [DBID]
P50609_ALDRICH [DBID]
W358800_ALDRICH [DBID]
ZINC03860693 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to slightly yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
      liquid with odour of sulfur or meat Food and Agriculture Organization of the United Nations 1,3-Propanedithiol
    • Stability:

      Stable. Incompatible with oxidizing agents, bases, reducing agents,alkali metals. Store cool. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IVN-CAT LD50 28 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23-26-37-60 Alfa Aesar A15261
      36/37/38 Alfa Aesar A15261
      9 Alfa Aesar A15261
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A15261
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15261
      GHS07 Biosynth Q-100053
      H315; H319; H335 Biosynth Q-100053
      H315-H319-H335 Alfa Aesar A15261
      Irritant/Stench/Store under Argon/Keep Cold SynQuest 5161-1-X3, 70524
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100053
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15261
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A15261
      Warning Biosynth Q-100053
    • Chemical Class:

      A dithiol that is propane substituted by thiol groups at positions 1 ans 3. ChEBI CHEBI:44864
  • 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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