ChemSpider 2D Image | UQ0300000 | C6H12O2

UQ0300000

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID21578

More details:






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

229-509-8 [EINECS]
2H-Pyran, tetrahydro-2-methoxy- [ACD/Index Name]
2-Methoxytetrahydro-2H-pyran [ACD/IUPAC Name]
2-Methoxytetrahydro-2H-pyran [German] [ACD/IUPAC Name]
2-Méthoxytétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
2-Methoxytetrahydropyran
6581-66-4 [RN]
Tetrahydro-2-methoxy-2H-pyran
UQ0300000
[6581-66-4] [RN]
More...

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

MFCD00075264 [DBID]
343455_ALDRICH [DBID]
BRN 0102955 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      870 (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: 6581664; 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: 6581664; 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
      890 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 6581664; 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

Density: 0.9±0.1 g/cm3
Boiling Point: 128.5±0.0 °C at 760 mmHg
Vapour Pressure: 12.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.1±3.0 kJ/mol
Flash Point: 25.0±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 31.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 56.95
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 56.95
Polar Surface Area: 18 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 27.2±5.0 dyne/cm
Molar Volume: 122.3±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.209e+004
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-006  atm-m3/mole
   Group Method:   1.20E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -3.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0025
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9251  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4613
   Biowin6 (MITI Non-Linear Model):   0.4487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1986
 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):  1.11E+003 Pa (8.34 mm Hg)
  Log Koa (Koawin est  ): 4.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-009 
       Octanol/air (Koa) model:  1.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.74E-008 
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4179 E-12 cm3/molecule-sec
      Half-Life =     0.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.57E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.533
      Log Koc:  0.186 

 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 = 0.141 (BCF = 1.384)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      97.15  hours   (4.048 days)
    Half-Life from Model Lake :       1150  hours   (47.92 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.46            11           1000       
   Water     43.2            360          1000       
   Soil      55.3            720          1000       
   Sediment  0.0882          3.24e+003    0          
     Persistence Time: 349 hr




                    

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