ChemSpider 2D Image | 3,7-Dimethyl-1,7-octadien-3-ol | C10H18O

3,7-Dimethyl-1,7-octadien-3-ol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID62238

More details:






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

1,7-Octadien-3-ol, 3,7-dimethyl- [ACD/Index Name]
3,7-Dimethyl-1,7-octadien-3-ol [ACD/IUPAC Name]
3,7-Dimethyl-1,7-octadien-3-ol [German] [ACD/IUPAC Name]
3,7-Diméthyl-1,7-octadién-3-ol [French] [ACD/IUPAC Name]
3,7-Dimethylocta-1,7-dien-3-ol
209-915-1 [EINECS]
598-07-2 [RN]
α-linalool
α-Linalool
  • Gas Chromatography
    • Retention Index (Kovats):

      1064 (estimated with error: 41) NIST Spectra mainlib_151927
    • Retention Index (Normal Alkane):

      1103 (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: 10 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 598072; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wang, Q.; Yang, Y.; Zhao, X.; Zhu, B.; Nan, P.; Zhao, J.; Wang, L.; Chen, F.; Liu, Z.; Zhong, Y., Chemical variation in the essential oil of Ephedra sinica from Northeastern China, Food Chem., 98, 2006, 52-58.) NIST Spectra nist ri
      1099 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; End time: 15 min; Start time: 5 min; CAS no: 598072; Active phase: SPB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Cornu, A.; Carnat, A.-P.; Martin, B.; Coulon, J.-B.; Lamaison, J.-L.; Berdague, J.-L., Solid-phase microextraction of volatile components from natural grassland plants, J. Agric. Food Chem., 49, 2001, 203-209.) NIST Spectra nist ri
      1543 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C(5min) =>5C/min =>120C =>25C/min => 230C(5min); CAS no: 598072; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mallouchos, A.; Skandamis, P.; Loukatos, P.; Komaitis, M.; Koutinas, A.; Kanellaki, M., Volatile compounds of wines produced by cells immobilized on grape skins, J. Agric. Food Chem., 51, 2003, 3060-3066.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 217.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.7±6.0 kJ/mol
Flash Point: 80.2±17.8 °C
Index of Refraction: 1.455
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.56
ACD/KOC (pH 5.5): 882.67
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.56
ACD/KOC (pH 7.4): 882.67
Polar Surface Area: 20 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 181.1±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0914  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  260.9
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  331.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.110E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -2.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4902
   Biowin2 (Non-Linear Model)     :   0.2880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5009
   Biowin6 (MITI Non-Linear Model):   0.4854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0531
 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):  10.9 Pa (0.0818 mm Hg)
  Log Koa (Koawin est  ): 6.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-007 
       Octanol/air (Koa) model:  4.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.94E-006 
       Mackay model           :  2.2E-005 
       Octanol/air (Koa) model:  3.87E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4202 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 Hrs
   Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.32
      Log Koc:  1.751 

 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 = 1.964 (BCF = 92.07)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.58  hours
    Half-Life from Model Lake :      339.5  hours   (14.15 days)

 Removal In Wastewater Treatment:
    Total removal:              13.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.87  percent
    Total to Air:                1.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.141           2.61         1000       
   Water     16.2            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  1.07            8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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