ChemSpider 2D Image | 2,4-Dimethylsulfolane | C6H12O2S

2,4-Dimethylsulfolane

  • Molecular FormulaC6H12O2S
  • Average mass148.223 Da
  • Monoisotopic mass148.055801 Da
  • ChemSpider ID63660

More details:

Featured data source
The Merck Index Online

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

1,1-Dioxyde de 2,4-diméthyltétrahydrothiophène [French] [ACD/IUPAC Name]
1003-78-7 [RN]
2,4-Dimethylsulfolane
2,4-Dimethyltetrahydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
2,4-dimethyltetrahydrothiophene 1,1-dioxide [ACD/IUPAC Name]
213-716-5 [EINECS]
Thiophene, tetrahydro-2,4-dimethyl-, 1,1-dioxide [ACD/Index Name]
"2,4-DIMETHYLSULFOLANE"
[1003-78-7] [RN]
2,4-Dimethyl sulfolane
More...

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

730490CA09 [DBID]
UNII:730490CA09 [DBID]
AI3-14671 [DBID]
BRN 0111239 [DBID]
NSC 60703 [DBID]
NSC60703 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 279.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 145.6±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 36.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 37.71
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 37.71
Polar Surface Area: 43 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 135.3±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00532  (Modified Grain method)
    MP  (exp database):  -3 deg C
    BP  (exp database):  281 deg C
    VP  (exp database):  7.65E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.377e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.365E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -3.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6770
   Biowin2 (Non-Linear Model)     :   0.7118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8716  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3363
   Biowin6 (MITI Non-Linear Model):   0.1824
 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):  1.02 Pa (0.00765 mm Hg)
  Log Koa (Koawin est  ): 4.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94E-006 
       Octanol/air (Koa) model:  2.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000106 
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  2.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7641 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.54
      Log Koc:  1.767 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      84.61  hours   (3.525 days)
    Half-Life from Model Lake :       1025  hours   (42.71 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.75            12.4         1000       
   Water     46.3            360          1000       
   Soil      51.8            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 332 hr

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