ChemSpider 2D Image | 3,5-DITHIA-1,7-HEPTANEDIOL | C5H12O2S2

3,5-DITHIA-1,7-HEPTANEDIOL

  • Molecular FormulaC5H12O2S2
  • Average mass168.278 Da
  • Monoisotopic mass168.027863 Da
  • ChemSpider ID85521

More details:






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

2-({[(2-HYDROXYETHYL)SULFANYL]METHYL}SULFANYL)ETHANOL
2,2'-(methanediyldisulfanediyl)diethanol
2,2'-(Methylendisulfandiyl)diethanol [German] [ACD/IUPAC Name]
2,2'-(Methylenedisulfanediyl)diethanol [ACD/IUPAC Name]
2,2'-(Méthylènedisulfanediyl)diéthanol [French] [ACD/IUPAC Name]
256-166-1 [EINECS]
3,5-DITHIA-1,7-HEPTANEDIOL
44860-68-6 [RN]
Ethanol, 2,2'-[methylenebis(thio)]bis- [ACD/Index Name]
MFCD01752904 [MDL number]
More...

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

4T42G735LJ [DBID]
AI3-18188 [DBID]
NSC 2875 [DBID]
NSC2875 [DBID]
NSC409772 [DBID]
UNII:4T42G735LJ [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1505 (estimated with error: 89) NIST Spectra mainlib_289551
    • Retention Index (Linear):

      1574 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 44860686; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 357.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.8±6.0 kJ/mol
Flash Point: 173.7±21.0 °C
Index of Refraction: 1.575
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.72
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.72
Polar Surface Area: 91 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 134.0±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-005  (Modified Grain method)
    Subcooled liquid VP: 3.65E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.775e+004
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2242e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.915E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -9.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9849
   Biowin2 (Non-Linear Model)     :   0.9456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1473  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7809
   Biowin6 (MITI Non-Linear Model):   0.8610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2316
 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):  0.00487 Pa (3.65E-005 mm Hg)
  Log Koa (Koawin est  ): 9.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000616 
       Octanol/air (Koa) model:  0.000552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0218 
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  0.0423 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4679 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.836E+007  hours   (1.598E+006 days)
    Half-Life from Model Lake : 4.184E+008  hours   (1.744E+007 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       0.000472        2.97         1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr




                    

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