ChemSpider 2D Image | trans-2-pinanol | C10H18O

trans-2-pinanol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID9723

More details:

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

2,6,6-Trimethylbicyclo[3.1.1]heptan-2-ol [ACD/IUPAC Name]
2,6,6-Trimethylbicyclo[3.1.1]heptan-2-ol [German] [ACD/IUPAC Name]
2,6,6-Triméthylbicyclo[3.1.1]heptan-2-ol [French] [ACD/IUPAC Name]
2-Pinanol
2-Pinanol, trans-
473-54-1 [RN]
Bicyclo[3.1.1]heptan-2-ol, 2,6,6-trimethyl- [ACD/Index Name]
L46 ATJ A1 A1 EQ E1 [WLN]
trans-2-pinanol
(1RS,2RS,5RS)-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-2-OL
More...

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

Caswell No. 663L [DBID]
HSDB 5663 [DBID]
NSC 2326 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1088 (estimated with error: 41) NIST Spectra mainlib_109804
      1118 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 473541; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adegoke, G.O.; Rao, L.J.M.; Shankaracharya, N.B., A comparison of the essential oils of Aframomum daniellii (Hook. f.) K. Schum. and Amomum subulatum Roxb, Flavour Fragr. J., 13, 1998, 349-352.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1145 (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: 60 C; End T: 240 C; CAS no: 473541; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cherchi, G.; Deidda, D.; de Gioannis, B.; Marongiu, B.; Pompei, R.; Porcedda, S., Extraction of Santolina insularis essential oil by supercritical carbon dioxide: influence of some process parameters and biological activity, Flavour Fragr. J., 16, 2001, 35-43.) NIST Spectra nist ri

    • Retention Index (Linear):

      1114 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 260 C; End time: 5 min; Start time: 3 min; CAS no: 473541; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob T.; Berramdane T.; Chelghoum C., Analysis of essential oil from the needles of Pinus pinaster growing in Algeria, Chem. Nat. Compd. (Engl. Transl.), 41(5), 2005, 545-548.) NIST Spectra nist ri
      1124 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min)=>2C/min=>220C=>5C/min=>250C(15min); CAS no: 473541; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Chassagne, D.; Crouzet, J., Free and bound flavour components of amazonian fruits. 1: Bacuri, Flavour Fragr. J., 14, 1999, 303-311.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 203.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.1±6.0 kJ/mol
Flash Point: 80.8±10.9 °C
Index of Refraction: 1.488
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.60
ACD/KOC (pH 5.5): 1113.08
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.60
ACD/KOC (pH 7.4): 1113.08
Polar Surface Area: 20 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 159.0±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0703  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  863.1
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  742.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-006  atm-m3/mole
   Group Method:   1.90E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.653E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -3.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3062
   Biowin2 (Non-Linear Model)     :   0.0674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4738
   Biowin6 (MITI Non-Linear Model):   0.3497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3522
 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):  8.41 Pa (0.0631 mm Hg)
  Log Koa (Koawin est  ): 6.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E-007 
       Octanol/air (Koa) model:  6.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-005 
       Mackay model           :  2.85E-005 
       Octanol/air (Koa) model:  5.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2993 E-12 cm3/molecule-sec
      Half-Life =     0.947 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.1
      Log Koc:  1.733 

 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 = 1.496 (BCF = 31.31)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        384  hours   (16 days)
    Half-Life from Model Lake :       4293  hours   (178.9 days)

 Removal In Wastewater Treatment:
    Total removal:               4.70  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.794           22.7         1000       
   Water     20              900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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