ChemSpider 2D Image | 3,7-Dimethyl-1-ethoxy-2,6-octadiene | C12H22O

3,7-Dimethyl-1-ethoxy-2,6-octadiene

  • Molecular FormulaC12H22O
  • Average mass182.303 Da
  • Monoisotopic mass182.167068 Da
  • ChemSpider ID4517790
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-Ethoxy-3,7-dimethyl-2,6-octadien [German] [ACD/IUPAC Name]
(2E)-1-Éthoxy-3,7-diméthyl-2,6-octadiène [French] [ACD/IUPAC Name]
(2E)-1-Ethoxy-3,7-dimethyl-2,6-octadiene [ACD/IUPAC Name]
(2E)-1-Ethoxy-3,7-dimethylocta-2,6-diene
(2E)-3,7-Dimethylocta-2,6-dien-1-yl ethyl ether
2,6-Octadiene, 1-ethoxy-3,7-dimethyl-, (2E)- [ACD/Index Name]
2,6-Octadiene, 1-ethoxy-3,7-dimethyl-, (E)-
245-288-0 [EINECS]
3,7-Dimethyl-1-ethoxy-2,6-octadiene
trans-3,7-Dimethyl-2,6-octadienyl ethyl ether
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1260 (estimated with error: 68) NIST Spectra mainlib_285275, mainlib_285276
    • Retention Index (Normal Alkane):

      1255 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 40267729; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1275 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 40267729; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1476 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 40267729; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1506 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 40267729; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1519 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 40267729; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Saglam, H.; Gozler, T.; Kivcak, B.; Demirci, B.; Baser, K.H.C., Volatile compounds from Haplophyllum myrtifolium, Chem. Nat. Compd. (Engl. Transl.), 37(5), 2001, 442-444.) 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: 240.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 85.7±9.0 °C
Index of Refraction: 1.451
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 870.12
ACD/KOC (pH 5.5): 4423.34
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 870.12
ACD/KOC (pH 7.4): 4423.34
Polar Surface Area: 9 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 219.8±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.14  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.618
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-002  atm-m3/mole
   Group Method:   2.08E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.978E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -0.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3134
   Biowin2 (Non-Linear Model)     :   0.0470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7876  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3829
   Biowin6 (MITI Non-Linear Model):   0.2706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2175
 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):  17.6 Pa (0.132 mm Hg)
  Log Koa (Koawin est  ): 4.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-007 
       Octanol/air (Koa) model:  1.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-006 
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  1.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.3764 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  433.2
      Log Koc:  2.637 

 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 = 2.889 (BCF = 773.6)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.00208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.758  hours
    Half-Life from Model Lake :      132.4  hours   (5.516 days)

 Removal In Wastewater Treatment:
    Total removal:              74.80  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    56.00  percent
    Total to Air:               18.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0407          0.259        1000       
   Water     14.6            360          1000       
   Soil      77.5            720          1000       
   Sediment  7.94            3.24e+003    0          
     Persistence Time: 438 hr




                    

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