ChemSpider 2D Image | dimethylsulfate | C2H6O4S

dimethylsulfate

  • Molecular FormulaC2H6O4S
  • Average mass126.132 Da
  • Monoisotopic mass125.998680 Da
  • ChemSpider ID6252

More details:



Featured data source



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

239-257-0 [EINECS]
77-78-1 [RN]
Dimethyl sulfate [ACD/IUPAC Name]
Dimethyl sulphate
Dimethylsulfaat [Dutch]
Dimethylsulfat [German] [ACD/IUPAC Name]
dimethylsulfate
diméthylsulfate [French]
dimetil monosolfato [Italian]
Dimetilsolfato [Italian]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

320293_ALDRICH [DBID]
41610_FLUKA [DBID]
AI3-52118 [DBID]
BRN 0635994 [DBID]
CCRIS 265 [DBID]
D186309_ALDRICH [DBID]
HSDB 932 [DBID]
NSC 56194 [DBID]
NSC56194 [DBID]
RCRA waste no. U103 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless, oily liquid with a faint, onion-like odor. NIOSH WS8225000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable; combustible. Incompatible with strong oxidizing agents, strongbases including ammonia. Moisture-sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 205 mg kg-1, SCU-RAT LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Handle as a possible carcinogen. Safety glasses, rubber gloves,good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH WS8225000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH WS8225000
    • Symptoms:

      Irritation eyes, nose; headache; dizziness; conjunctivitis; photophobia (abnormal visual intolerance to light); periorbital (situated around the eye) edema; dysphonia, aphonia, dysphagia, productive c ough; chest pain; dyspnea (breathing difficulty), cyanosis; vomiting, diarrhea; dysuria; analgesia; fever; proteinuria, hematuria (blood in the urine); eye, skin burns; delirium; [potential occupation al carcinogen] NIOSH WS8225000
    • Target Organs:

      Eyes, skin, respiratory system, liver, kidneys, central nervous system Cancer Site [in animals: nasal & lung cancer] NIOSH WS8225000
    • Incompatibility:

      Strong oxidizers, ammonia solutions [Note: Decomposes in water to sulfuric acid; corrosive to metals.] NIOSH WS8225000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH WS8225000
    • Exposure Limits:

      NIOSH REL : Ca TWA 0.1 ppm (0.5 mg/m 3 ) [skin] See Appendix A OSHA PEL ?: TWA 1 ppm (5 mg/m 3 ) [skin] NIOSH WS8225000
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 188.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 83.3±0.0 °C
Index of Refraction: 1.410
Molar Refractivity: 23.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.58
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.58
Polar Surface Area: 61 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 95.3±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.624  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -27 deg C
    BP  (exp database):  188 dec deg C
    VP  (exp database):  6.77E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.944e+004
       log Kow used: 0.16 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.8e+004 mg/L (18 deg C)
        Exper. Ref:  BOULIN,CH & SIMON,LJ (1920)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43569 mg/L
    Wat Sol (Exper. database match) =  28000.00
       Exper. Ref:  BOULIN,CH & SIMON,LJ (1920)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.00E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -3.786  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6875
   Biowin2 (Non-Linear Model)     :   0.7717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9204  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3377
   Biowin6 (MITI Non-Linear Model):   0.2541
 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):  90.3 Pa (0.677 mm Hg)
  Log Koa (Koawin est  ): 3.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E-008 
       Octanol/air (Koa) model:  2.17E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-006 
       Mackay model           :  2.66E-006 
       Octanol/air (Koa) model:  1.73E-007 

 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): 1.93E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.17
      Log Koc:  1.383 

 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: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  4E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      165.5  hours   (6.897 days)
    Half-Life from Model Lake :       1900  hours   (79.17 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.52            1.35e+003    1000       
   Water     44              360          1000       
   Soil      47.4            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 379 hr




                    

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