ChemSpider 2D Image | (-)-trans sobrerol | C10H18O2

(-)-trans sobrerol

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID746841
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(-)-trans sobrerol
(1S,5R)-5-(2-Hydroxy-2-propanyl)-2-methyl-2-cyclohexen-1-ol [ACD/IUPAC Name]
(1S,5R)-5-(2-Hydroxy-2-propanyl)-2-methyl-2-cyclohexen-1-ol [German] [ACD/IUPAC Name]
(1S,5R)-5-(2-Hydroxy-2-propanyl)-2-méthyl-2-cyclohexén-1-ol [French] [ACD/IUPAC Name]
(1S,5R)-5-(2-Hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol
207-868-1 [EINECS]
255-780-7 [EINECS]
3-Cyclohexene-1-methanol, 5-hydroxy-α,α,4-trimethyl-, (1R,5S)- [ACD/Index Name]
498-71-5 [RN]
6,8-Carvomenthenediol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00407097 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1399 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>1C/min =>100C=> 5C/min =>250C (10min); CAS no: 42370412; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 78, 2006, 1419-1432.) NIST Spectra nist ri
      1403 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 250 C; CAS no: 42370412; Active phase: SPB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Kilic, A.; Kollmannsberger, H.; Nitz, S., Glycosidically bound volatiles and flavor precursors in Laurus nobilis L., J. Agric. Food Chem., 53, 2005, 2231-2235.) NIST Spectra nist ri
      1389 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 80 C; End T: 220 C; Start time: 5 min; CAS no: 42370412; Active phase: SPB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fontanille, P.; le Fleche, A.; Larroche, C., Pseudomonas rhodesiae PF1: a new and efficient biocatalyst for production of isonovalal from .alpha.-pinene oxide, Biocatal. Biotransform., 20(6), 2002, 413-421.) NIST Spectra nist ri
    • Retention Index (Linear):

      1350 (Program type: Ramp; Column cl... (show more) ass: 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: 220 C; Start time: 3 min; CAS no: 42370412; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Muselli, A.; Hoi, T.M.; Cu, L.D.; Moi, L.D.; Bessiere, J.-M.; Bighelli, A.; Casanova, J., Composition of the essential oil of Acanthopanax trifoliatus (L.) Merr. (Araliacaea) from Vietnam, Flavour Fragr. J., 14, 1999, 41-44.) NIST Spectra nist ri
      1382 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 310 C; End time: 20 min; Start time: 1 min; CAS no: 42370412; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lalel, H.J.D.; Singh, Z.; Chye Tan, S., Glycosidically-bound aroma volatile compounds in the skin and pulp of 'Kensington Pride' mango fruit at different stages of maturity, Postharvest Biol. Technol., 29, 2003, 205-218.) NIST Spectra nist ri
      1384 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 310 C; End time: 20 min; Start time: 1 min; CAS no: 42370412; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lalel, H.J.D.; Singh, Z.; Chye Tan, S., Glycosidically-bound aroma volatile compounds in the skin and pulp of 'Kensington Pride' mango fruit at different stages of maturity, Postharvest Biol. Technol., 29, 2003, 205-218.) NIST Spectra nist ri
      1386 (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: 2 K/min; Start T: 60 C; End T: 220 C; Start time: 3 min; CAS no: 42370412; Active phase: DB-5; Carrier gas: H2; Data type: Linear RI; Authors: Sakho, M.; Chassagne, D.; Crouzet, J., African mango glycosidically bound volatile compounds, J. Agric. Food Chem., 45, 1997, 883-888.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 270.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.1±6.0 kJ/mol
Flash Point: 120.9±18.6 °C
Index of Refraction: 1.513
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.77
ACD/KOC (pH 5.5): 177.89
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.77
ACD/KOC (pH 7.4): 177.89
Polar Surface Area: 40 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 162.0±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) =  2.20
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-005  (Modified Grain method)
    MP  (exp database):  131 deg C
    BP  (exp database):  270.5 deg C
    Subcooled liquid VP: 0.000515 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1745
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.2e+004 mg/L (15 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49398 mg/L
    Wat Sol (Exper. database match) =  32000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.738E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  -4.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6413
   Biowin2 (Non-Linear Model)     :   0.4964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7708  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5062
   Biowin6 (MITI Non-Linear Model):   0.3351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1613
 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):  0.0687 Pa (0.000515 mm Hg)
  Log Koa (Koawin est  ): 6.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.37E-005 
       Octanol/air (Koa) model:  6.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00158 
       Mackay model           :  0.00348 
       Octanol/air (Koa) model:  5.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.4163 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00253 (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 = 0.694 (BCF = 4.94)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  5.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1325  hours   (55.22 days)
    Half-Life from Model Lake : 1.457E+004  hours   (607 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0623          0.502        1000       
   Water     34.5            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 399 hr




                    

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