ChemSpider 2D Image | Dihydromyrcenol | C10H20O

Dihydromyrcenol

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID27067

More details:






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

2,6-Dimethyl-7-octen-2-ol [ACD/IUPAC Name]
2,6-Dimethyl-7-octen-2-ol [German] [ACD/IUPAC Name]
2,6-Diméthyl-7-octén-2-ol [French] [ACD/IUPAC Name]
2,6-Dimethyloct-7-en-2-ol
246-787-6 [EINECS]
25279-08-7 [RN]
7-Octen-2-ol, 2,6-dimethyl- [ACD/Index Name]
Dihydromyrcenol
(1)-2,6-Dimethyloct-7-en-2-ol
[18479-58-8]
More...

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

196428_ALDRICH [DBID]
BRN 1840872 [DBID]
MFCD00004474 [DBID]
W516406_ALDRICH [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1033 (estimated with error: 41) NIST Spectra mainlib_152073, replib_261845, replib_238898
      1036 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 18479588; Active phase: Apiezon L; Data type: Kovats RI; Authors: ter Heide, R., Studies on Terpenes. III. Gas Chromatography of Acyclic Monoterpene Alcohols, J. Chromatogr., 129, 1976, 143-154.) NIST Spectra nist ri
      1473 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 150 C; CAS no: 18479588; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: ter Heide, R., Studies on Terpenes. III. Gas Chromatography of Acyclic Monoterpene Alcohols, J. Chromatogr., 129, 1976, 143-154.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1075 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 260 C; CAS no: 18479588; Active phase: BPX-5; Data type: Normal alkane RI; Authors: Diaz, A.; Kite, G.C., A comparison of the pollination ecology of Arum maculatum and A. italicum in England, Watsonia, 24, 2002, 171-181.) NIST Spectra nist ri
    • Retention Index (Linear):

      1083 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 70 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 18479588; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Combariza, M.Y.; Tirado, C.B.; Stashenko, E.; Shibamoto, T., Limonene concentration in lemon (Citrus volkameriana) peel oil as a function of ripeness, J. Hi. Res. Chromatogr., 17, 1994, 643-646.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 188.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 49.4±6.0 kJ/mol
Flash Point: 76.7±0.0 °C
Index of Refraction: 1.444
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.79
ACD/KOC (pH 5.5): 1139.35
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.79
ACD/KOC (pH 7.4): 1139.35
Polar Surface Area: 20 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 186.6±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.124  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  252.2
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  331.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -2.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4892
   Biowin2 (Non-Linear Model)     :   0.2822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6417  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4322
   Biowin6 (MITI Non-Linear Model):   0.4368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0453
 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):  14.8 Pa (0.111 mm Hg)
  Log Koa (Koawin est  ): 6.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  4.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-006 
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  3.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2187 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.449 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.78
      Log Koc:  1.739 

 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 = 1.969 (BCF = 93.17)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.26  hours
    Half-Life from Model Lake :      314.9  hours   (13.12 days)

 Removal In Wastewater Treatment:
    Total removal:              14.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.06  percent
    Total to Air:                1.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.279           5.3          1000       
   Water     15.9            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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