ChemSpider 2D Image | (2R)-Tetrahydro-2H-pyran-2-ylmethanol | C6H12O2

(2R)-Tetrahydro-2H-pyran-2-ylmethanol

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID5414366

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-Tetrahydro-2H-pyran-2-ylmethanol [ACD/IUPAC Name]
(2R)-Tetrahydro-2H-pyran-2-ylmethanol [German] [ACD/IUPAC Name]
(2R)-Tétrahydro-2H-pyran-2-ylméthanol [French] [ACD/IUPAC Name]
2H-Pyran-2-methanol, tetrahydro-, (2R)- [ACD/Index Name]
#222
(2R)-oxan-2-ylmethanol
(R)-(TETRAHYDRO-2H-PYRAN-2-YL)METHANOL
[(2R)-2-oxanyl]methanol
[(2R)-oxan-2-yl]methanol
100-72-1 [RN]
More...

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

MFCD00006624 [DBID]
ZINC03860774 [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: 183.9±8.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 48.9±6.0 kJ/mol
    Flash Point: 93.3±0.0 °C
    Index of Refraction: 1.445
    Molar Refractivity: 30.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.18
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.12
    ACD/KOC (pH 5.5): 37.66
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.12
    ACD/KOC (pH 7.4): 37.66
    Polar Surface Area: 29 Å2
    Polarizability: 12.2±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 116.1±3.0 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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.18  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  185 deg C
    VP  (exp database):  1.00E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.586e+005
       log Kow used: 0.38 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  SAX,NI & LEWIS,RJ (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3275e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  SAX,NI & LEWIS,RJ (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-009  atm-m3/mole
   Group Method:   3.97E-009  atm-m3/mole
   Exper Database: 1.53E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.735E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -6.204  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5036
   Biowin2 (Non-Linear Model)     :   0.2784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0938  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7999  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6699
   Biowin6 (MITI Non-Linear Model):   0.7884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2970
 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):  13.3 Pa (0.1 mm Hg)
  Log Koa (Koawin est  ): 6.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  9.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  7.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9193 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.124E+004  hours   (1719 days)
    Half-Life from Model Lake :   4.5E+005  hours   (1.875E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.257           7.15         1000       
   Water     40.2            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0752          3.24e+003    0          
     Persistence Time: 494 hr

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