1,3-Dioxolane C3H6O2 structure – Flashcards

Flashcard maker : Deacon Kirby

C3H6O2 structure
Molecular Formula C3H6O2
Average mass 74.078 Da
Density 1.0±0.1 g/cm3
Boiling Point 75.6±0.0 °C at 760 mmHg
Flash Point 1.7±0.0 °C
Molar Refractivity 17.0±0.3 cm3
Polarizability 6.8±0.5 10-24cm3
Surface Tension 32.7±3.0 dyne/cm
Molar Volume 70.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -95 °C Alfa Aesar
      -95 °C Jean-Claude Bradley Open Melting Point Dataset 560, 18961
      -95 °C Alfa Aesar 42897
      -95 °C Biosynth J-503936
      1.06 °C LabNetwork LN00164132
    • Experimental Boiling Point:

      74-75 °C Alfa Aesar
      74-75 °C Alfa Aesar 42897
      75.6 °C Biosynth J-503936
      74-75 °C LabNetwork LN00164132
    • Experimental Flash Point:

      1 °C Alfa Aesar
      1 °F (-17.2222 °C)
      Alfa Aesar 42897
      -2 °C Oakwood 098850
      35 °C LabNetwork LN00164132
    • Experimental Gravity:

      20 g/mL Merck Millipore 1111
      20 g/l Merck Millipore 1111, 803553
      1.06 g/mL Alfa Aesar 42897
      1.06 g/mL Fluorochem
      1.7 g/mL Biosynth J-503936
      1.06 g/l Fluorochem BRP102
    • Experimental Refraction Index:

      1.4 Alfa Aesar 42897
  • 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
  • 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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