ChemSpider 2D Image | 4-Methoxy-5,6-dihydropyran | C6H10O2

4-Methoxy-5,6-dihydropyran

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID78523

More details:

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

17327-22-9 [RN]
241-348-5 [EINECS]
2H-Pyran, 3,6-dihydro-4-methoxy- [ACD/Index Name]
3,6-dihydro-4-methoxy-2H-pyran
4-Methoxy-3,6-dihydro-2H-pyran [ACD/IUPAC Name]
4-Methoxy-3,6-dihydro-2H-pyran [German] [ACD/IUPAC Name]
4-Méthoxy-3,6-dihydro-2H-pyrane [French] [ACD/IUPAC Name]
4-Methoxy-5,6-dihydropyran
5,6-DIHYDRO-4-METHOXY-2H-PYRAN
MFCD00006570 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1341205 [DBID]
189170_ALDRICH [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 160.7±0.0 °C at 760 mmHg
    Vapour Pressure: 3.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 38.1±3.0 kJ/mol
    Flash Point: 46.7±0.0 °C
    Index of Refraction: 1.451
    Molar Refractivity: 30.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.94
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.94
    Polar Surface Area: 18 Å2
    Polarizability: 12.3±0.5 10-24cm3
    Surface Tension: 28.5±5.0 dyne/cm
    Molar Volume: 114.8±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.912e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4996e+005 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 :   7.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.492E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -2.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0015
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9296  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4413
   Biowin6 (MITI Non-Linear Model):   0.4437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1916
 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):  797 Pa (5.98 mm Hg)
  Log Koa (Koawin est  ): 3.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-009 
       Octanol/air (Koa) model:  2.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-007 
       Mackay model           :  3.01E-007 
       Octanol/air (Koa) model:  2.09E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.7738 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968750 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Fraction sorbed to airborne particulates (phi): 2.18E-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 = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.695  hours
    Half-Life from Model Lake :      195.3  hours   (8.139 days)

 Removal In Wastewater Treatment:
    Total removal:               5.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                3.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.169           0.541        1000       
   Water     50              360          1000       
   Soil      49.8            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 243 hr

    Click to predict properties on the Chemicalize site


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