Dihydropyran C5H8O structure

C5H8O structure
Molecular Formula C5H8O
Average mass 84.116 Da
Density 0.9±0.1 g/cm3
Boiling Point 86.5±0.0 °C at 760 mmHg
Flash Point -15.6±0.0 °C
Molar Refractivity 24.3±0.3 cm3
Polarizability 9.6±0.5 10-24cm3
Surface Tension 32.2±3.0 dyne/cm
Molar Volume 90.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      [NC-30566]
      colorless liquid Novochemy
      [NC-30566]
    • Safety:

      11-36/37/38 Alfa Aesar L02731
      20/21/36/37/39 Novochemy
      [NC-30566]
      3 Alfa Aesar L02731
      36/37/38 Novochemy
      [NC-30566]
      7/9-16-23-26-37 Alfa Aesar L02731
      Danger Alfa Aesar L02731
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L02731
      GHS02; GHS07; GHS09 Novochemy
      [NC-30566]
      H225-H315-H319-H335 Alfa Aesar L02731
      H332; H403 Novochemy
      [NC-30566]
      Highly Flammable/Irritant SynQuest 2H02-1-12
      IRRITANT Matrix Scientific 074989
      P210-P261-P280g-P305+P351+P338-P403+P233 Alfa Aesar L02731
      P305+P351+P338; P376; P270 Novochemy
      [NC-30566]
      R52/53 Novochemy
      [NC-30566]
      Warning Novochemy
      [NC-30566]
  • Gas Chromatography
    • Retention Index (Kovats):

      691 (estimated with error: 68) NIST Spectra mainlib_113097, replib_19345, replib_228989
      697 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 110872; 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
      708 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 110872; 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 length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 110872; Active phase: Apiezon L; Data type: Kovats RI; Authors: Jonas, J.; Kratochvil, M.; Gross, H.; Janak, J., Uber .alpha.-halogenather XXV. Verwendung des Kovatsschen retentionsiondexsystems zur identifizierung von acetalen der tetrahydropyranreihe, Collect. Czech. Chem. Commun., 31, 1966, 2399-2409.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      705 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110872; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      663 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 110872; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Meat-like flavor generated from thermal interactions of glucose and alliin or deoxyalliin, J. Agric. Food Chem., 42(4), 1994, 1005-1009.) NIST Spectra nist ri
      664 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 110872; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Meat-like flavor generated from thermal interactions of glucose and alliin or deoxyalliin, J. Agric. Food Chem., 42(4), 1994, 1005-1009.) NIST Spectra nist ri
      671 (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: 3 K/min; Start T: 0 C; End T: 250 C; CAS no: 110872; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
      982 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 110872; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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: 86.5±0.0 °C at 760 mmHg
Vapour Pressure: 74.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.3±3.0 kJ/mol
Flash Point: -15.6±0.0 °C
Index of Refraction: 1.447
Molar Refractivity: 24.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.15
ACD/KOC (pH 5.5): 60.27
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.15
ACD/KOC (pH 7.4): 60.27
Polar Surface Area: 9 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 32.2±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) = 1.21
 Log Kow (Exper. database match) = 0.69
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 99.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): -71.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 76.1 (Mean VP of Antoine & Grain methods)
 MP (exp database): -70 deg C
 BP (exp database): 86 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.306e+004
 log Kow used: 0.69 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 53333 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.26E-003 atm-m3/mole
 Group Method: 7.56E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.548E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.69 (exp database)
 Log Kaw used: -0.667 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.357
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3601
 Biowin2 (Non-Linear Model) : 0.1659
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0046 (weeks )
 Biowin4 (Primary Survey Model) : 3.7166 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5349
 Biowin6 (MITI Non-Linear Model): 0.6806
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0717
 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): 9.79E+003 Pa (73.4 mm Hg)
 Log Koa (Koawin est ): 1.357
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.07E-010 
 Octanol/air (Koa) model: 5.58E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.11E-008 
 Mackay model : 2.45E-008 
 Octanol/air (Koa) model: 4.47E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 85.4975 E-12 cm3/molecule-sec
 Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.501 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
 Half-Life = 0.201 Days (at 7E11 mol/cm3)
 Half-Life = 4.836 Hrs
 Fraction sorbed to airborne particulates (phi): 1.78E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.003
 Log Koc: 0.954 

 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: 0.69 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000756 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.646 hours
 Half-Life from Model Lake : 94.86 hours (3.953 days)

 Removal In Wastewater Treatment:
 Total removal: 25.79 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.40 percent
 Total to Air: 24.31 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.82 1.85 1000 
 Water 68.6 360 1000 
 Soil 29.4 720 1000 
 Sediment 0.131 3.24e+003 0 
 Persistence Time: 108 hr




 

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