ChemSpider 2D Image | dioxolane | C3H6O2

dioxolane

  • Molecular FormulaC3H6O2
  • Average mass74.078 Da
  • Monoisotopic mass74.036781 Da
  • ChemSpider ID12066

More details:






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

1,3-Dioxolan [German] [ACD/IUPAC Name]
1,3-Dioxolane [ACD/Index Name] [ACD/IUPAC Name]
1,3-Dioxolane [French] [ACD/Index Name] [ACD/IUPAC Name]
1.3-dioxolane
211-463-5 [EINECS]
646-06-0 [RN]
dioxolane [Wiki]
dioxolane, 1,3-
MFCD00003207 [MDL number]
Y57RBG19JL
More...

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

184497_ALDRICH [DBID]
271020_ALDRICH [DBID]
CCRIS 4912 [DBID]
HSDB 5737 [DBID]
TL8004600 [DBID]
ZINC02031535 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11 Alfa Aesar 42897
      16 Alfa Aesar 42897
      3 Alfa Aesar 42897
      Danger Alfa Aesar 42897
      DANGER: FLAMMABLE; Causes CNS effects; irritates skin, lungs Alfa Aesar 42897
      H225 Alfa Aesar 42897
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar 42897
    • Chemical Class:

      A cyclic acetal that is pentane in which the carbon atoms at positions 1 and 3 are replaced by oxygen atoms respectively. ChEBI CHEBI:87597
  • Gas Chromatography
    • Retention Index (Kovats):

      578 (estimated with error: 68) NIST Spectra mainlib_230380, replib_118822
      638 (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: 646060; 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
      594 (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: 646060; 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
      597 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 646060; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      582 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 646060; 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
      593 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 646060; 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):

      608 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 646060; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      592 (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: 646060; 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
      635 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 646060; 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
      979.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 646060; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      935 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 646060; 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
    • Retention Index (Linear):

      590 (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: 646060; 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: 75.6±0.0 °C at 760 mmHg
Vapour Pressure: 114.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.4±3.0 kJ/mol
Flash Point: 1.7±0.0 °C
Index of Refraction: 1.397
Molar Refractivity: 17.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.73
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.13
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.13
Polar Surface Area: 18 Å2
Polarizability: 6.8±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 70.8±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) =  -0.31
    Log Kow (Exper. database match) =  -0.37
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  76.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  104  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -95 deg C
    BP  (exp database):  78 deg C
    VP  (exp database):  7.90E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.769e+005
       log Kow used: -0.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.512e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       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 :   2.23E-005  atm-m3/mole
   Group Method:   2.13E-005  atm-m3/mole
   Exper Database: 2.45E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.661E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (exp database)
  Log Kaw used:  -2.999  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0176
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5539
   Biowin6 (MITI Non-Linear Model):   0.7073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0385
 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):  1.05E+004 Pa (79 mm Hg)
  Log Koa (Koawin est  ): 2.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-010 
       Octanol/air (Koa) model:  1.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-008 
       Mackay model           :  2.28E-008 
       Octanol/air (Koa) model:  8.36E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1578 E-12 cm3/molecule-sec
      Half-Life =     0.959 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.65E-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: -0.37 (expkow database)

 Volatilization from Water:
    Henry LC:  2.45E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      21.45  hours
    Half-Life from Model Lake :      306.1  hours   (12.76 days)

 Removal In Wastewater Treatment:
    Total removal:               3.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.55            23           1000       
   Water     47.9            360          1000       
   Soil      48.4            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 304 hr




                    

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