ChemSpider 2D Image | 2-(oxolan-2-yloxy)oxane | C9H16O3

2-(oxolan-2-yloxy)oxane

  • Molecular FormulaC9H16O3
  • Average mass172.221 Da
  • Monoisotopic mass172.109940 Da
  • ChemSpider ID114391

More details:






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

120346-84-1 [RN]
2-(oxolan-2-yloxy)oxane
2-(Tetrahydro-2-furanyloxy)tetrahydro-2H-pyran [ACD/IUPAC Name]
2-(Tetrahydro-2-furanyloxy)tetrahydro-2H-pyran [German] [ACD/IUPAC Name]
2-(Tétrahydro-2-furanyloxy)tétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
2-(Tetrahydrofuran-2-yloxy)tetrahydro-2H-pyran
2H-Pyran, tetrahydro-2-[(tetrahydro-2-furanyl)oxy]- [ACD/Index Name]
Tetrahydro-2-[(tetrahydro-2-furanyl)oxy]-2H-pyran
2-(TETRAHYDROFURYLOXY)TETRAHYDROPYRAN
MFCD00798094
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 257.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 84.6±24.6 °C
Index of Refraction: 1.472
Molar Refractivity: 44.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.94
ACD/KOC (pH 5.5): 55.86
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.94
ACD/KOC (pH 7.4): 55.86
Polar Surface Area: 28 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 34.6±5.0 dyne/cm
Molar Volume: 160.1±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2449
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-008  atm-m3/mole
   Group Method:   2.03E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -5.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3765
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7926  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3672
   Biowin6 (MITI Non-Linear Model):   0.2025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6969
 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):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 7.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  4.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  0.000343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1404 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-005 (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 = 0.553 (BCF = 3.57)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+004  hours   (536.3 days)
    Half-Life from Model Lake : 1.405E+005  hours   (5855 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.486           7.1          1000       
   Water     32.9            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.0843          3.24e+003    0          
     Persistence Time: 471 hr




                    

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