ChemSpider 2D Image | 2-Methyldioxole | C4H8O2

2-Methyldioxole

  • Molecular FormulaC4H8O2
  • Average mass88.105 Da
  • Monoisotopic mass88.052429 Da
  • ChemSpider ID9918

More details:






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

1,3-Dioxolane, 2-methyl- [ACD/Index Name]
207-841-4 [EINECS]
2-Methyl-1,3-dioxolan [German] [ACD/IUPAC Name]
2-Methyl-1,3-dioxolane [ACD/IUPAC Name]
2-Méthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
2-Methyldioxolane
2-Methyldioxole
497-26-7 [RN]
Acetaldehyde ethylene acetal
Methyl dioxolane
More...

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

94W0R6V90A [DBID]
292206_ALDRICH [DBID]
66640_FLUKA [DBID]
NSC 5209 [DBID]
NSC5209 [DBID]
UNII:94W0R6V90A [DBID]
UNII-94W0R6V90A [DBID]
ZINC01680769 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      639 (estimated with error: 68) NIST Spectra mainlib_19508, replib_62129, replib_230596
      676 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 497267; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V., Spectral and gas-chromatographic characterization of 4-methyl-2-alkyl substituted 1,3-oxothiolanes and 1,3-dithiolanes, Zh. Anal. Khim., 49(4), 1994, 395-401.) NIST Spectra nist ri
      632 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 497267; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N., GC-MS and GC-FTIR characteristics of 2-alkyl- and 4-methyl-2-alkyl-1,3-dioxolans, Zh. Anal. Khim., 47, 1992, 304-311.) NIST Spectra nist ri
      636 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 497267; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N., GC-MS and GC-FTIR characteristics of 2-alkyl- and 4-methyl-2-alkyl-1,3-dioxolans, Zh. Anal. Khim., 47, 1992, 304-311.) NIST Spectra nist ri
      618 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 497267; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      627 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 497267; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      973 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(3min) => 5C/min =>110C =>10C/min => 240C (10min); CAS no: 497267; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kourkoutas, Y.; Bosnea, L.; Taboukos, S.; Baras, C.; Lambrou, D.; Kanellaki, M., Probiotic Cheese Production Using Lactobacillus casei Cells Immobilized on Fruit Pieces, J. Dairy Sci., 89, 2006, 1439-1451.) NIST Spectra nist ri
    • Retention Index (Linear):

      627 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; CAS no: 497267; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N., GC-MS and GC-FTIR characteristics of 2-alkyl- and 4-methyl-2-alkyl-1,3-dioxolans, Zh. Anal. Khim., 47, 1992, 304-311.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 82.4±8.0 °C at 760 mmHg
Vapour Pressure: 87.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.0±3.0 kJ/mol
Flash Point: 4.0±12.3 °C
Index of Refraction: 1.395
Molar Refractivity: 21.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.39
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.39
Polar Surface Area: 18 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 27.9±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  91  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  81.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.012e+005
       log Kow used: 0.11 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.67e+005 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0647e+005 mg/L
    Wat Sol (Exper. database match) =  667000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-005  atm-m3/mole
   Group Method:   5.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -2.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0109
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5053
   Biowin6 (MITI Non-Linear Model):   0.5327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0414
 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):  1.17E+004 Pa (88.1 mm Hg)
  Log Koa (Koawin est  ): 3.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-010 
       Octanol/air (Koa) model:  2.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.22E-009 
       Mackay model           :  2.04E-008 
       Octanol/air (Koa) model:  2.09E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6815 E-12 cm3/molecule-sec
      Half-Life =     0.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-008 (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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.52  hours
    Half-Life from Model Lake :      291.7  hours   (12.15 days)

 Removal In Wastewater Treatment:
    Total removal:               3.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.18            27.3         1000       
   Water     47.4            360          1000       
   Soil      48.3            720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 300 hr




                    

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