ChemSpider 2D Image | WT3512000 | C2H6O3S

WT3512000

  • Molecular FormulaC2H6O3S
  • Average mass110.132 Da
  • Monoisotopic mass110.003761 Da
  • ChemSpider ID62436

More details:

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

1700256 [Beilstein]
210-481-0 [EINECS]
616-42-2 [RN]
Dimethyl sulfite [ACD/IUPAC Name]
Dimethylsulfit [German] [ACD/IUPAC Name]
methoxy sulfoxide
methyl sulfite
MFCD00008415 [MDL number]
Sulfite de diméthyle [French] [ACD/IUPAC Name]
Sulfurous acid, dimethyl ester [ACD/Index Name]
More...

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

9JFA40S66P [DBID]
108618_ALDRICH [DBID]
227862_ALDRICH [DBID]
41626_FLUKA [DBID]
AI3-12179 [DBID]
BRN 1700256 [DBID]
NSC 41902 [DBID]
NSC41902 [DBID]
TL 159 [DBID]
UNII:9JFA40S66P [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 126.0±0.0 °C at 760 mmHg
Vapour Pressure: 14.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±3.0 kJ/mol
Flash Point: 41.1±0.0 °C
Index of Refraction: 1.477
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.83
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.83
Polar Surface Area: 55 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 83.8±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  126 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.065e+005
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3499e+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 :   2.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -3.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9558  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3853
   Biowin6 (MITI Non-Linear Model):   0.3510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  1.48E+003 Pa (11.1 mm Hg)
  Log Koa (Koawin est  ): 3.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-009 
       Octanol/air (Koa) model:  2.96E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-008 
       Mackay model           :  1.62E-007 
       Octanol/air (Koa) model:  2.37E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1904 E-12 cm3/molecule-sec
      Half-Life =    56.176 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.18E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.47
      Log Koc:  1.217 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.75  hours   (1.281 days)
    Half-Life from Model Lake :      423.5  hours   (17.65 days)

 Removal In Wastewater Treatment:
    Total removal:               2.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.2            1.35e+003    1000       
   Water     44.1            360          1000       
   Soil      44.6            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 345 hr

Click to predict properties on the Chemicalize site


Advertisement