ChemSpider 2D Image | 2-butoxyoxane | C9H18O2

2-butoxyoxane

  • Molecular FormulaC9H18O2
  • Average mass158.238 Da
  • Monoisotopic mass158.130676 Da
  • ChemSpider ID231170

More details:

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

1927-68-0 [RN]
2-butoxyoxane
2-Butoxytetrahydro-2H-pyran [ACD/IUPAC Name]
2-Butoxytetrahydro-2H-pyran [German] [ACD/IUPAC Name]
2-Butoxytétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
2-Butoxytetrahydropyran
2H-Pyran, 2-butoxytetrahydro- [ACD/Index Name]
19362-77-7 [RN]
2H-Pyran,2-butoxytetrahydro-
MFCD31807279

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

NSC97537 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1144 (estimated with error: 68) NIST Spectra mainlib_155358, replib_5536, replib_50102
      1100 (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: 1927680; 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: 1927680; 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: 195.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 58.3±18.0 °C
Index of Refraction: 1.438
Molar Refractivity: 45.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.85
ACD/KOC (pH 5.5): 284.79
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.85
ACD/KOC (pH 7.4): 284.79
Polar Surface Area: 18 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 29.1±5.0 dyne/cm
Molar Volume: 172.0±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.497  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  448.9
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2937.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-005  atm-m3/mole
   Group Method:   3.22E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.305E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -3.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0859
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1305  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8690  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4843
   Biowin6 (MITI Non-Linear Model):   0.4670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4384
 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):  60.9 Pa (0.457 mm Hg)
  Log Koa (Koawin est  ): 5.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E-008 
       Octanol/air (Koa) model:  1.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.78E-006 
       Mackay model           :  3.94E-006 
       Octanol/air (Koa) model:  1.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9330 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.86E-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 = 1.276 (BCF = 18.87)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      49.11  hours   (2.046 days)
    Half-Life from Model Lake :      641.2  hours   (26.72 days)

 Removal In Wastewater Treatment:
    Total removal:               4.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.19  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.784           7.35         1000       
   Water     26.4            360          1000       
   Soil      72.6            720          1000       
   Sediment  0.206           3.24e+003    0          
     Persistence Time: 437 hr

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