ChemSpider 2D Image | 2,4-Dimethyl-1,3-dioxolane | C5H10O2

2,4-Dimethyl-1,3-dioxolane

  • Molecular FormulaC5H10O2
  • Average mass102.132 Da
  • Monoisotopic mass102.068077 Da
  • ChemSpider ID93045

More details:






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

1,3-Dioxolane, 2,4-dimethyl- [ACD/Index Name]
2,4-Dimethyl-1,3-dioxolan [German] [ACD/IUPAC Name]
2,4-Dimethyl-1,3-dioxolane [ACD/IUPAC Name]
2,4-Diméthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
222-221-3 [EINECS]
3390-12-3 [RN]
"2,4-DIMETHYL-1,3-DIOXOLANE"
1,3-Dioxolane, 2,4-dimethyl, cis
1,3-Dioxolane, 2,4-dimethyl, trans
1,3-Dioxolane,2,4-dimethyl-, (2R-cis)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ID1YRY20SD [DBID]
UNII:ID1YRY20SD [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      680 (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: 3390123; 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
      683 (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: 3390123; 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
      672 (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: 3390123; 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
      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: 3390123; 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
    • Retention Index (Linear):

      674 (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: 3390123; 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
      664 (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: 3390123; 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: 0.9±0.1 g/cm3
Boiling Point: 98.6±8.0 °C at 760 mmHg
Vapour Pressure: 45.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.4±3.0 kJ/mol
Flash Point: 13.8±12.3 °C
Index of Refraction: 1.393
Molar Refractivity: 26.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.48
ACD/KOC (pH 5.5): 46.08
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 46.08
Polar Surface Area: 18 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 110.8±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  110.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  27.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.081e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0754e+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 :   3.93E-005  atm-m3/mole
   Group Method:   1.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.187E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -2.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0042
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4567
   Biowin6 (MITI Non-Linear Model):   0.3496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1213
 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):  3.51E+003 Pa (26.3 mm Hg)
  Log Koa (Koawin est  ): 3.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-010 
       Octanol/air (Koa) model:  5.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.09E-008 
       Mackay model           :  6.84E-008 
       Octanol/air (Koa) model:  4.14E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6795 E-12 cm3/molecule-sec
      Half-Life =     0.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.97E-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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.09  hours
    Half-Life from Model Lake :      260.2  hours   (10.84 days)

 Removal In Wastewater Treatment:
    Total removal:               3.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                2.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.69            13.7         1000       
   Water     47.4            360          1000       
   Soil      49.8            720          1000       
   Sediment  0.0894          3.24e+003    0          
     Persistence Time: 286 hr




                    

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