1,3-Dioxane C4H8O2 structure

C4H8O2 structure
Molecular Formula C4H8O2
Average mass 88.105 Da
Density 1.0±0.1 g/cm3
Boiling Point 105.5±0.0 °C at 760 mmHg
Flash Point 15.0±0.0 °C
Molar Refractivity 21.7±0.3 cm3
Polarizability 8.6±0.5 10-24cm3
Surface Tension 31.3±3.0 dyne/cm
Molar Volume 88.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with oxidizing agents.May form explosive peroxides in contact with the air – store under inert gas. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-19-36/37/38 Alfa Aesar H54107
      3 Alfa Aesar H54107
      9-16-23-26-33-37 Alfa Aesar H54107
      Because of the possibility of the formation of peroxides instorage, this material should be peroxide-tested before use, especially if it is to be distilled (since distillationtends to concentrate the
      potentially explosive peroxides andthe heating makes their rapid decomposition far more likely). Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Danger Alfa Aesar H54107
      H225-H315-H319-H335-EUH019 Alfa Aesar H54107
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H54107
  • Gas Chromatography
    • Retention Index (Kovats):

      697 (estimated with error: 68) NIST Spectra mainlib_228233, replib_118505, replib_156020
      701 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 505226; 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
      720 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 505226; 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):

      707 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 505226; Active phase: Apieson L; Carrier gas: not specified; Substrate: not specified; Data type: Normal alkane RI; Authors: Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds, in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133.) 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: 105.5±0.0 °C at 760 mmHg
Vapour Pressure: 34.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.4±0.0 kJ/mol
Flash Point: 15.0±0.0 °C
Index of Refraction: 1.404
Molar Refractivity: 21.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.03
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.03
Polar Surface Area: 18 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 88.5±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) = 0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 102.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): -63.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 33.6 (Mean VP of Antoine & Grain methods)
 MP (exp database): -45 deg C
 BP (exp database): 106.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8.762e+004
 log Kow used: 0.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.7261e+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 : 2.96E-005 atm-m3/mole
 Group Method: 3.01E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.446E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.18 (KowWin est)
 Log Kaw used: -2.917 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.097
 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) : 0.5319
 Biowin6 (MITI Non-Linear Model): 0.6713
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1585
 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): 4.24E+003 Pa (31.8 mm Hg)
 Log Koa (Koawin est ): 3.097
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.08E-010 
 Octanol/air (Koa) model: 3.07E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.56E-008 
 Mackay model : 5.66E-008 
 Octanol/air (Koa) model: 2.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.3954 E-12 cm3/molecule-sec
 Half-Life = 0.551 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.618 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.11E-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: 0.18 (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: 3.43 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 4.24 28.1 1000 
 Water 47.3 360 1000 
 Soil 48.4 720 1000 
 Sediment 0.0877 3.24e+003 0 
 Persistence Time: 301 hr




 

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