ChemSpider 2D Image | 3,6-Dimethyl-1,2-dithiane 1-oxide | C6H12OS2

3,6-Dimethyl-1,2-dithiane 1-oxide

  • Molecular FormulaC6H12OS2
  • Average mass164.289 Da
  • Monoisotopic mass164.032959 Da
  • ChemSpider ID218123

More details:

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

1,2-Dithiane, 3,6-dimethyl-, 1-oxide [ACD/Index Name]
1-Oxyde de 3,6-diméthyl-1,2-dithiane [French] [ACD/IUPAC Name]
3,6-Dimethyl-1,2-dithian-1-oxid [German] [ACD/IUPAC Name]
3,6-Dimethyl-1,2-dithiane 1-oxide [ACD/IUPAC Name]
7248-00-2 [RN]
93281-65-3 [RN]

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

NSC67114 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 276.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 120.9±22.6 °C
Index of Refraction: 1.575
Molar Refractivity: 44.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.68
ACD/KOC (pH 5.5): 104.98
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.68
ACD/KOC (pH 7.4): 104.98
Polar Surface Area: 62 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 135.1±5.0 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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00693  (Modified Grain method)
    Subcooled liquid VP: 0.0129 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):  1614
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4796e+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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.281E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6693
   Biowin2 (Non-Linear Model)     :   0.6628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8361  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2886
   Biowin6 (MITI Non-Linear Model):   0.1230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5158
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.72 Pa (0.0129 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-005 
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.3854 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.019 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.34
      Log Koc:  1.956 

 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 = 0.750 (BCF = 5.619)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-007 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      809.9  hours   (33.74 days)
    Half-Life from Model Lake :       8942  hours   (372.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           0.967        1000       
   Water     33.5            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 404 hr

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