ChemSpider 2D Image | Pyranol | C10H20O2

Pyranol

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID2285174

More details:

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

2H-Pyran-4-ol, tetrahydro-4-methyl-2-(2-methylpropyl)- [ACD/Index Name]
2-Isobutyl-4-methyltetrahydro-2H-pyran-4-ol [ACD/IUPAC Name]
2-Isobutyl-4-methyltetrahydro-2H-pyran-4-ol [German] [ACD/IUPAC Name]
2-Isobutyl-4-méthyltétrahydro-2H-pyran-4-ol [French] [ACD/IUPAC Name]
2-ISOBUTYL-4-METHYLTETRAHYDROPYRAN-4-OL
2-ISOBUTYL-4-METHYLTETRAHYDROPYRAN-4-OL, (2R,4R)-
2-ISOBUTYL-4-METHYLTETRAHYDROPYRAN-4-OL, (2R,4S)-
2-ISOBUTYL-4-METHYLTETRAHYDROPYRAN-4-OL, (2S,4R)-
2-ISOBUTYL-4-METHYLTETRAHYDROPYRAN-4-OL, (2S,4S)-
405-040-6 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:VK5ZHH2T3F [DBID]
04IMS4R050 [DBID]
2245M6QGGR [DBID]
ZYR894065K [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1200 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 63500710; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zellner, B.d'A.; Bicchi, C.; Dugo, P.; Rubiolo, P.; Dugo, G.; Mondello, L., Linear retention indices in gas chromatographic analysis: a review, Flavour & Fragrance J., 23, 2008, 297-314.) 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: 243.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.8±6.0 kJ/mol
Flash Point: 88.0±12.7 °C
Index of Refraction: 1.450
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.49
ACD/KOC (pH 5.5): 429.64
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.49
ACD/KOC (pH 7.4): 429.64
Polar Surface Area: 29 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 183.9±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.012  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2773
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-008  atm-m3/mole
   Group Method:   2.03E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.809E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -6.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1342
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3403
   Biowin6 (MITI Non-Linear Model):   0.2337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4546
 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):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 8.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  5.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.0041 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4898 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000118 (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 = 0.964 (BCF = 9.196)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.547E+004  hours   (1895 days)
    Half-Life from Model Lake : 4.962E+005  hours   (2.067E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.1             5.52         1000       
   Water     22.9            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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