ChemSpider 2D Image | (2E)-1-(2,2-Dimethoxyethoxy)-3,7-dimethyl-2,6-octadiene | C14H26O3

(2E)-1-(2,2-Dimethoxyethoxy)-3,7-dimethyl-2,6-octadiene

  • Molecular FormulaC14H26O3
  • Average mass242.354 Da
  • Monoisotopic mass242.188202 Da
  • ChemSpider ID4896455

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(2,2-Dimethoxyethoxy)-3,7-dimethyl-2,6-octadien [German] [ACD/IUPAC Name]
(2E)-1-(2,2-Dimethoxyethoxy)-3,7-dimethyl-2,6-octadiene [ACD/IUPAC Name]
(2E)-1-(2,2-Diméthoxyéthoxy)-3,7-diméthyl-2,6-octadiène [French] [ACD/IUPAC Name]
2,6-Octadiene, 1-(2,2-dimethoxyethoxy)-3,7-dimethyl-, (2E)- [ACD/Index Name]
2,6-Octadiene, 1-(2,2-dimethoxyethoxy)-3,7-dimethyl-, (E)-
278-196-4 [EINECS]
75391-51-4 [RN]
(2E)-1-(2,2-dimethoxyethoxy)-3,7-dimethylocta-2,6-diene
(E)-1-(2,2-dimethoxyethoxy)-3,7-dimethylocta-2,6-diene
2-{[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]OXY}-1,1-DIMETHOXYETHANE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 299.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 112.8±22.9 °C
Index of Refraction: 1.453
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 371.97
ACD/KOC (pH 5.5): 2407.53
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 371.97
ACD/KOC (pH 7.4): 2407.53
Polar Surface Area: 28 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 265.9±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00715  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.78
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  934.4 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 :   1.09E-005  atm-m3/mole
   Group Method:   2.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.588E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -3.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4099
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1570
   Biowin6 (MITI Non-Linear Model):   0.0465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5425
 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):  0.953 Pa (0.00715 mm Hg)
  Log Koa (Koawin est  ): 6.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-006 
       Octanol/air (Koa) model:  2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000114 
       Mackay model           :  0.000252 
       Octanol/air (Koa) model:  0.00016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.6035 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 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): 0.000183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.65
      Log Koc:  1.135 

 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 = 2.041 (BCF = 109.9)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      85.21  hours   (3.55 days)
    Half-Life from Model Lake :       1060  hours   (44.17 days)

 Removal In Wastewater Treatment:
    Total removal:              14.95  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.23  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0126          0.256        1000       
   Water     17.3            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  1.45            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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