ChemSpider 2D Image | 2-Propoxy-tetrahydropyran | C8H16O2

2-Propoxy-tetrahydropyran

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID455506

More details:

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

2H-Pyran, tetrahydro-2-propoxy- [ACD/Index Name]
2-Propoxytetrahydro-2H-pyran [ACD/IUPAC Name]
2-Propoxytetrahydro-2H-pyran [German] [ACD/IUPAC Name]
2-Propoxytétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
2-Propoxy-tetrahydropyran
2-propoxyoxane
2-propoxy-tetrahydro-pyran
6581-64-2 [RN]

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1044 (estimated with error: 68) NIST Spectra mainlib_144688
      1005 (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: 6581642; 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., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 6581642; Active phase: Apiezon L; Carrier gas: H2; Data type: Kovats RI; Authors: Jonas, J.; Janak, J.; Kratochvil, M., Structural investigations with the aid of Kovats retention index system on one (nonpolar) stationary phase, J. Gas Chromatogr., , 1966, 332-335.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 175.9±8.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.5±3.0 kJ/mol
Flash Point: 50.3±18.0 °C
Index of Refraction: 1.434
Molar Refractivity: 40.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.94
ACD/KOC (pH 5.5): 124.64
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.94
ACD/KOC (pH 7.4): 124.64
Polar Surface Area: 18 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 28.6±5.0 dyne/cm
Molar Volume: 155.5±5.0 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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1359
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9218.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-005  atm-m3/mole
   Group Method:   2.28E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.801E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -3.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0158
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8631  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4766
   Biowin6 (MITI Non-Linear Model):   0.4609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1466
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  157 Pa (1.18 mm Hg)
  Log Koa (Koawin est  ): 5.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-008 
       Octanol/air (Koa) model:  6.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-007 
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  4.87E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0323 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.898 (BCF = 7.898)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      61.84  hours   (2.577 days)
    Half-Life from Model Lake :      775.3  hours   (32.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.95  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:                0.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.897           7.77         1000       
   Water     30.8            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 408 hr

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