ChemSpider 2D Image | 3,6-Dihydro-2H-pyran | C5H8O

3,6-Dihydro-2H-pyran

  • Molecular FormulaC5H8O
  • Average mass84.116 Da
  • Monoisotopic mass84.057518 Da
  • ChemSpider ID454058

More details:

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

2H-Pyran, 3,6-dihydro- [ACD/Index Name]
3,6-Dihydro-2H-pyran [ACD/IUPAC Name]
3,6-Dihydro-2H-pyran [German] [ACD/IUPAC Name]
3,6-Dihydro-2H-pyrane [French] [ACD/IUPAC Name]
3174-74-1 [RN]
"3,6-DIHYDRO-2H-PYRAN"
[3174-74-1] [RN]
25512-65-6 [RN]
2H-5,6-dihydropyran
5,6-dihydro-2h-pyran
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 100.3±29.0 °C at 760 mmHg
    Vapour Pressure: 42.5±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 32.6±3.0 kJ/mol
    Flash Point: -1.0±22.3 °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: 0.62
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 2.09
    ACD/KOC (pH 5.5): 58.91
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 2.09
    ACD/KOC (pH 7.4): 58.91
    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

 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):  44.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.182e+004
       log Kow used: 1.21 (estimated)
       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 :   7.82E-004  atm-m3/mole
   Group Method:   8.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.139E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -1.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.705
      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):  5.61E+003 Pa (42.1 mm Hg)
  Log Koa (Koawin est  ): 2.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-010 
       Octanol/air (Koa) model:  1.24E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-008 
       Mackay model           :  4.28E-008 
       Octanol/air (Koa) model:  9.96E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3742 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.773 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 3.1E-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 = 0.234 (BCF = 1.714)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.983  hours
    Half-Life from Model Lake :      153.1  hours   (6.378 days)

 Removal In Wastewater Treatment:
    Total removal:               6.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                4.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.296           0.991        1000       
   Water     44.9            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0947          3.24e+003    0          
     Persistence Time: 254 hr

    Click to predict properties on the Chemicalize site


    Advertisement