ChemSpider 2D Image | Dimethoxymethane | C3H8O2

Dimethoxymethane

  • Molecular FormulaC3H8O2
  • Average mass76.094 Da
  • Monoisotopic mass76.052429 Da
  • ChemSpider ID13837190

More details:



Featured data source



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

1,1-dimethoxymethane
109-87-5 [RN]
bis(methoxy)methane
Dimethoxymethan [German] [ACD/IUPAC Name]
Dimethoxymethane [ACD/IUPAC Name] [Wiki]
Diméthoxyméthane [French] [ACD/IUPAC Name]
dimethyl formal
Formaldehyde dimethyl acetal
formaldehyde dimethyl ketal
Methane, dimethoxy- [ACD/Index Name]
More...

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

47649_FLUKA [DBID]
47676_FLUKA [DBID]
88789_FLUKA [DBID]
D134651_SIAL [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a chloroform-like odor. NIOSH PA8750000
      colourless liquid with a chloroform-like odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Extremely flammable. Readily forms explosive mixtures with air.Note low flash point and wide explosive limits. Incompatible with strong oxidizingagents, strong acids. May form explosive pero xides upon exposure to air. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RBT LD50 5708 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11/1/1936 12:00:00 AM Alfa Aesar A12055
      11/19/1936 Alfa Aesar A12055
      11-19-36 Alfa Aesar A12055
      3 Alfa Aesar A12055
      9/16/2026 12:00:00 AM Alfa Aesar A12055
      9-16-23-26-60 Alfa Aesar A12055
      Danger Alfa Aesar A12055
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A12055
      H225-H319-EUH019 Alfa Aesar A12055
      P210-P280-P303+P361+P353-P305+P351+P338-P403+P235-P501a Alfa Aesar A12055
      R11,R19,R36/37/38 SynQuest 2108-1-07
      S7/9,S16,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 2108-1-07
      Safety glasses, good ventilation. Remove all sources of ignition, includinghotplates, from the working area. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH PA8750000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH PA8750000
    • Symptoms:

      Irritation eyes, skin, upper respiratory system; anesthesia NIOSH PA8750000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH PA8750000
    • Incompatibility:

      Strong oxidizers, acids NIOSH PA8750000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH PA8750000
    • Exposure Limits:

      NIOSH REL : TWA 1000 ppm (3100 mg/m 3 ) OSHA PEL : TWA 1000 ppm (3100 mg/m 3 ) NIOSH PA8750000
  • Gas Chromatography
    • Retention Index (Kovats):

      471 (estimated with error: 68) NIST Spectra mainlib_372, replib_19215, replib_288324
      500 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 115 C; CAS no: 109875; Active phase: Squalane; Data type: Kovats RI; Authors: Lafosse, M.; Thuaud-Chourrout, N., Etude du comportement de composes halogenes et methoxyles en CG dans le cas de quatre phases stationnaires liquides pouvant former des liaisons de type donneur-accepteur d'electrons avec les groupes fonctionnels de ces composes, Chromatographia, 8(4), 1975, 195-202.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      511 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 109875; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      507.5 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35C(4min) =>4C/min =>130C =>25C/min =>200C(5min); CAS no: 109875; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Miermans, C.J.H.; van der Velde, L.E.; Frintrop, P.C.M., Analysis of volatile organic compounds, using the purge and trap injector coupled to a gas chromatograph/ion-trap mass spectrometer: Review of the results in Dutch surface water of the Rhine, Meuse, Northern Delta Area and Westerscheldt, over the period 1992-1997, Chemosphere, 40, 2000, 39-48.) NIST Spectra nist ri
      508 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 109875; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      505 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 109875; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      740 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 109875; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 45.2±8.0 °C at 760 mmHg
Vapour Pressure: 364.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.7±3.0 kJ/mol
Flash Point: -17.2±0.0 °C
Index of Refraction: 1.348
Molar Refractivity: 19.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.15
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.15
Polar Surface Area: 18 Å2
Polarizability: 7.7±0.5 10-24cm3
Surface Tension: 19.5±3.0 dyne/cm
Molar Volume: 90.8±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) =  -0.19
    Log Kow (Exper. database match) =  0.00
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  48.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  412  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -104.8 deg C
    BP  (exp database):  42 deg C
    VP  (exp database):  3.98E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.329e+005
       log Kow used: 0.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.44e+005 mg/L (16 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6838e+005 mg/L
    Wat Sol (Exper. database match) =  244000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-005  atm-m3/mole
   Group Method:   2.03E-004  atm-m3/mole
   Exper Database: 1.73E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (exp database)
  Log Kaw used:  -2.150  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0166
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5389
   Biowin6 (MITI Non-Linear Model):   0.6417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1884
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.31E+004 Pa (398 mm Hg)
  Log Koa (Koawin est  ): 2.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-011 
       Octanol/air (Koa) model:  3.47E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-009 
       Mackay model           :  4.52E-009 
       Octanol/air (Koa) model:  2.77E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0776 E-12 cm3/molecule-sec
      Half-Life =     2.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.28E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.00 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000173 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.842  hours
    Half-Life from Model Lake :      115.1  hours   (4.794 days)

 Removal In Wastewater Treatment:
    Total removal:               9.55  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.64  percent
    Total to Air:                7.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.8            52.4         1000       
   Water     48.9            360          1000       
   Soil      38.1            720          1000       
   Sediment  0.0903          3.24e+003    0          
     Persistence Time: 209 hr




                    

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