ChemSpider 2D Image | 4-Methyl-1,3-dithiane | C5H10S2

4-Methyl-1,3-dithiane

  • Molecular FormulaC5H10S2
  • Average mass134.263 Da
  • Monoisotopic mass134.022385 Da
  • ChemSpider ID268510

More details:

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

1,3-Dithiane, 4-methyl- [ACD/Index Name]
4-Methyl-1,3-dithian [German] [ACD/IUPAC Name]
4-Methyl-1,3-dithiane [ACD/IUPAC Name]
4-Méthyl-1,3-dithiane [French] [ACD/IUPAC Name]
52884-63-6 [RN]

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

NSC193346 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1131 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 52884636; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Misharina, T.A., Sorption regularities of sulfur- and oxygen-containing compounds in chromatography and their application in identification of volatile organic compounds, Diss. degree of Dr. Sci. (Chemistry), 1995, 52.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 201.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 77.8±19.7 °C
Index of Refraction: 1.542
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.41
ACD/KOC (pH 5.5): 428.97
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.41
ACD/KOC (pH 7.4): 428.97
Polar Surface Area: 51 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 125.4±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.765  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  537.6
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2169.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.514E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -3.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6836
   Biowin2 (Non-Linear Model)     :   0.7507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9025  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3848
   Biowin6 (MITI Non-Linear Model):   0.3207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4359
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2064
     BioHC Half-Life (days)     :  16.0844

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  92.8 Pa (0.696 mm Hg)
  Log Koa (Koawin est  ): 6.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E-008 
       Octanol/air (Koa) model:  3.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-006 
       Mackay model           :  2.59E-006 
       Octanol/air (Koa) model:  2.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3781 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 1.298 (BCF = 19.87)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      105.4  hours   (4.391 days)
    Half-Life from Model Lake :       1247  hours   (51.95 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.30  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.312           2.87         1000       
   Water     26.7            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.219           3.24e+003    0          
     Persistence Time: 441 hr

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