ChemSpider 2D Image | 3,7-Dimethyl-6-octen-1-yn-3-ol | C10H16O

3,7-Dimethyl-6-octen-1-yn-3-ol

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID56576

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

3,7-Dimethyl-6-octen-1-in-3-ol [German] [ACD/IUPAC Name]
3,7-Dimethyl-6-octen-1-yn-3-ol [ACD/IUPAC Name]
3,7-Diméthyl-6-octén-1-yn-3-ol [French] [ACD/IUPAC Name]
3,7-dimethyloct-6-en-1-yn-3-ol
6-Octen-1-yn-3-ol, 3,7-dimethyl- [ACD/Index Name]
(E)-3,7-Dimethyl-1,5,7-octatrien-3-ol
[29171-20-8]
249-482-6 [EINECS]
29171-20-8 [RN]
3,7-Dimethyl-oct-6-en-1-yn-3-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-25065 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1090 (estimated with error: 41) NIST Spectra mainlib_293647
      1068.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 29171208; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1072 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 29171208; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gribanova, S.V.; Kharitonov, Yu.Ya.; Dzhabarov, D.N.; Rudenko, B.A.; Yanotovskii, M.T., Gas-chromatographic identification of impurities in intermediate products of the synthesis of vitamin E based on the additive scheme of calculation of retention indices, Zh. Anal. Khim., 45(5), 1990, 1009-1016.) NIST Spectra nist ri
      1617 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.27 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 29171208; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Gribanova, S.V.; Kharitonov, Yu.Ya.; Dzhabarov, D.N.; Rudenko, B.A.; Yanotovskii, M.T., Investigation of the gas-chromatographic behaviour of intermediate products of vitamin E synthesis and their structural analogs on various stationary phases for the identification of impurities by their retention indices, Zh. Anal. Khim., 45(8), 1990, 1561-1567.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1072 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 29171208; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28.) NIST Spectra nist ri
    • Retention Index (Linear):

      1116 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 220 C; End time: 15 min; CAS no: 29171208; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Moldao-Martins, M.; Beirao-da-Costa, S.; Neves, C.; Cavaleiro, C.; Salgueiro, L.; Beirao-da-Costa, M.L., Olive oil flavoured by the essential oils of Mentha * piperita and Thymus mastichina L., Food Qual. Pref., 15, 2004, 447-452.) NIST Spectra nist ri
      1073 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 29171208; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) 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: 228.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.1±6.0 kJ/mol
Flash Point: 167.0±16.3 °C
Index of Refraction: 1.477
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 109.38
ACD/KOC (pH 5.5): 1002.46
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 109.38
ACD/KOC (pH 7.4): 1002.46
Polar Surface Area: 20 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 168.3±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0348  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  2.31E+01 mm Hg at 96 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1084
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1326.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.431E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -3.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4911
   Biowin2 (Non-Linear Model)     :   0.2939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4331
   Biowin6 (MITI Non-Linear Model):   0.3718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2416
 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):  4.21 Pa (0.0316 mm Hg)
  Log Koa (Koawin est  ): 6.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E-007 
       Octanol/air (Koa) model:  7.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.57E-005 
       Mackay model           :  5.7E-005 
       Octanol/air (Koa) model:  6.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3431 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.002998 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.375 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.13E-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 = 1.414 (BCF = 25.97)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      164.3  hours   (6.847 days)
    Half-Life from Model Lake :       1896  hours   (79.01 days)

 Removal In Wastewater Treatment:
    Total removal:               4.28  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.93  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0267          0.512        1000       
   Water     20.9            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.279           8.1e+003     0          
     Persistence Time: 963 hr




                    

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