ChemSpider 2D Image | DMH | C6H14S2

DMH

  • Molecular FormulaC6H14S2
  • Average mass150.305 Da
  • Monoisotopic mass150.053696 Da
  • ChemSpider ID13836

More details:






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

1,6-Dimercaptohexane
1,6-Hexandithiol [German] [ACD/IUPAC Name]
1,6-Hexanedithiol [ACD/Index Name] [ACD/IUPAC Name]
1,6-Hexanedithiol [French] [ACD/Index Name] [ACD/IUPAC Name]
1191-43-1 [RN]
214-735-1 [EINECS]
3495
DMH
Hexamethylene dimercaptan
hexane-1,6-dithiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RWN7RM884E [DBID]
52820_FLUKA [DBID]
BRN 1732507 [DBID]
FEMA No. 3495 [DBID]
H12005_ALDRICH [DBID]
NDR-139 [DBID]
NSC 29031 [DBID]
NSC29031 [DBID]
NSC403684 [DBID]
UNII:RWN7RM884E [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22 Alfa Aesar L06686
      36/37 Alfa Aesar L06686
      6.1 Alfa Aesar L06686
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L06686
      H302-H312-H332 Alfa Aesar L06686
      HARMFUL Alfa Aesar L06686
      P261; P262 Biosynth Q-100088
      P261-P280-P304+P340-P301+P312-P312-P501a Alfa Aesar L06686
      Warning Alfa Aesar L06686
  • Gas Chromatography
    • Retention Index (Kovats):

      1225 (estimated with error: 46) NIST Spectra mainlib_234076
      1255 (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: 1191431; 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
      1258 (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: 1191431; 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
      1270 (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: 1191431; 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: 1191431; 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
      1770 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1191431; 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: 242.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.498
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.53
ACD/KOC (pH 5.5): 535.32
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.45
ACD/KOC (pH 7.4): 534.43
Polar Surface Area: 78 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 155.7±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.109  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  118-119 @ 15 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  146.9
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-004  atm-m3/mole
   Group Method:   8.10E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -1.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6760
   Biowin2 (Non-Linear Model)     :   0.7057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8670  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5615
   Biowin6 (MITI Non-Linear Model):   0.6822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9920
 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):  13.6 Pa (0.102 mm Hg)
  Log Koa (Koawin est  ): 4.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-007 
       Octanol/air (Koa) model:  2.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-006 
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  1.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.5738 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 1.745 (BCF = 55.6)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.11  hours
    Half-Life from Model Lake :      213.1  hours   (8.88 days)

 Removal In Wastewater Treatment:
    Total removal:              11.19  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.25  percent
    Total to Air:                3.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.373           2.9          1000       
   Water     22.1            360          1000       
   Soil      77              720          1000       
   Sediment  0.521           3.24e+003    0          
     Persistence Time: 431 hr




                    

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