ChemSpider 2D Image | d6-DMSO | C2D6OS

d6-DMSO

  • Molecular FormulaC2D6OS
  • Average mass84.170 Da
  • Monoisotopic mass84.051598 Da
  • ChemSpider ID67699
  • Non-standard isotope - Non-standard isotope


More details:






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

[(2H3)Methylsulfinyl](2H3)methan [German] [ACD/IUPAC Name]
[(2H3)Methylsulfinyl](2H3)methane [ACD/IUPAC Name]
[(2H3)Méthylsulfinyl](2H3)méthane [French] [ACD/IUPAC Name]
Bis[(2H3)methyl] sulfoxide
d6-DMSO
deuterated DMSO
Dimethyl sulfoxide-d6
Dimethyl-d6 Sulfoxide
Dimethylsulfoxide-D6
DMSO-d6
More...

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

151874_ALDRICH [DBID]
156914_ALDRICH [DBID]
175943_ALDRICH [DBID]
185965_ALDRICH [DBID]
236926_ALDRICH [DBID]
236934_ALDRICH [DBID]
296147_ALDRICH [DBID]
308838_ALDRICH [DBID]
417904_ALDRICH [DBID]
417912_ALDRICH [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 189.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.480
Molar Refractivity: 20.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.61
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.61
Polar Surface Area: 36 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 71.1±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) =  -1.22
    Log Kow (Exper. database match) =  -1.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.622  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  18.5 deg C
    BP  (exp database):  189 deg C
    VP  (exp database):  6.10E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.35 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  DORIGAN,J ET AL. (1976A)  @2ND

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  DORIGAN,J ET AL. (1976A)  @2ND

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.51E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.394E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (exp database)
  Log Kaw used:  -7.209  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.859
      Log Koa (experimental database):  4.960

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7104
   Biowin2 (Non-Linear Model)     :   0.8698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4805
   Biowin6 (MITI Non-Linear Model):   0.5766
 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):  81.3 Pa (0.61 mm Hg)
  Log Koa (Exp database): 4.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E-008 
       Octanol/air (Koa) model:  2.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-006 
       Mackay model           :  2.95E-006 
       Octanol/air (Koa) model:  1.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1216 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.411
      Log Koc:  0.645 

 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: -1.35 (expkow database)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.427E+005  hours   (1.428E+004 days)
    Half-Life from Model Lake : 3.739E+006  hours   (1.558E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0334          4.14         1000       
   Water     39.5            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 557 hr




                    

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