ChemSpider 2D Image | Dihydropyran | C5H8O

Dihydropyran

  • Molecular FormulaC5H8O
  • Average mass84.116 Da
  • Monoisotopic mass84.057518 Da
  • ChemSpider ID7789

More details:



Featured data source



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

110-87-2 [RN]
2,3-Dihydro-4H-pyran
2,3-dihydropyran
2H-Pyran, 3,4-dihydro- [ACD/Index Name]
3,4-Dihydro-2H-pyran [ACD/IUPAC Name]
3,4-Dihydro-2H-pyran [German] [ACD/IUPAC Name]
3,4-Dihydro-2H-pyrane [French] [ACD/IUPAC Name]
3,4-dihydropyran
5,6-DIHYDRO-4H-PYRAN
Dihydro-2H-pyran
More...

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

37350_FLUKA [DBID]
AI3-16497 [DBID]
AI3-52337 [DBID]
D106208_ALDRICH [DBID]
NSC 57860 [DBID]
NSC57860 [DBID]
NSC73472 [DBID]
UN2376 [DBID]
ZINC04726938 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colorless liquid Novochemy [NC-30566]
    • Safety:

      11-36/37/38 Alfa Aesar L02731
      3 Alfa Aesar L02731
      7/9-16-23-26-37 Alfa Aesar L02731
      Danger Alfa Aesar L02731
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L02731
      H225-H315-H319-H335 Alfa Aesar L02731
      Highly Flammable/Irritant SynQuest 2H02-1-12
      IRRITANT Matrix Scientific 074989
      P210-P261-P280g-P305+P351+P338-P403+P233 Alfa Aesar L02731
  • 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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