ChemSpider 2D Image | MFCD00185588 | C7H14O3

MFCD00185588

  • Molecular FormulaC7H14O3
  • Average mass146.184 Da
  • Monoisotopic mass146.094299 Da
  • ChemSpider ID3378429

More details:

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

2-(2-Hydroxyethoxy)tetrahydropyran
2-(Tetrahydro-2H-pyran-2-yloxy)ethanol [ACD/IUPAC Name]
2-(Tetrahydro-2H-pyran-2-yloxy)ethanol [German] [ACD/IUPAC Name]
2-(Tétrahydro-2H-pyran-2-yloxy)éthanol [French] [ACD/IUPAC Name]
2162-31-4 [RN]
Ethanol, 2-[(tetrahydro-2H-pyran-2-yl)oxy]- [ACD/Index Name]
MFCD00185588
1-Hydroxy-2-(2-tetrahydropyranyloxy)ethane
2- ETHANOL
2-((tetrahydro-2H-pyran-2-yl)oxy)ethan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1280440 [DBID]
87477_FLUKA [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 255.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±6.0 kJ/mol
    Flash Point: 108.2±24.6 °C
    Index of Refraction: 1.460
    Molar Refractivity: 37.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.38
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.35
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.35
    Polar Surface Area: 39 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 36.8±5.0 dyne/cm
    Molar Volume: 136.6±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00896  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.019e+005
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8178e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-010  atm-m3/mole
   Group Method:   1.86E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.536E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -7.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1420
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0187  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6315
   Biowin6 (MITI Non-Linear Model):   0.6837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0657
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.12 Pa (0.00841 mm Hg)
  Log Koa (Koawin est  ): 8.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-006 
       Octanol/air (Koa) model:  2.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.66E-005 
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  0.00198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7569 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000155 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.219E+006  hours   (9.246E+004 days)
    Half-Life from Model Lake : 2.421E+007  hours   (1.009E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0074          7.61         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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