ChemSpider 2D Image | 3-(1-Ethoxyethoxy)-3,7-dimethyl-1-octene | C14H28O2

3-(1-Ethoxyethoxy)-3,7-dimethyl-1-octene

  • Molecular FormulaC14H28O2
  • Average mass228.371 Da
  • Monoisotopic mass228.208923 Da
  • ChemSpider ID143361

More details:






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

1-Octene, 3-(1-ethoxyethoxy)-3,7-dimethyl- [ACD/Index Name]
281-764-4 [EINECS]
3-(1-Ethoxyethoxy)-3,7-dimethyl-1-octen [German] [ACD/IUPAC Name]
3-(1-Ethoxyethoxy)-3,7-dimethyl-1-octene [ACD/IUPAC Name]
3-(1-Éthoxyéthoxy)-3,7-diméthyl-1-octène [French] [ACD/IUPAC Name]
3-(1-Ethoxyethoxy)-3,7-dimethyloct-1-ene
84029-93-6 [RN]
1-[(3,7-DIMETHYLOCT-1-EN-3-YL)OXY]-1-ETHOXYETHANE
ACETAL 318

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 262.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 53.2±16.1 °C
Index of Refraction: 1.435
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1914.64
ACD/KOC (pH 5.5): 7778.85
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1914.64
ACD/KOC (pH 7.4): 7778.85
Polar Surface Area: 18 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 268.3±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0747  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.41
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.107 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 :   8.51E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.314E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -1.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2398
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2202
   Biowin6 (MITI Non-Linear Model):   0.1014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8588
 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):  9.56 Pa (0.0717 mm Hg)
  Log Koa (Koawin est  ): 6.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E-007 
       Octanol/air (Koa) model:  4.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-005 
       Mackay model           :  2.51E-005 
       Octanol/air (Koa) model:  3.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7848 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.578 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.3
      Log Koc:  2.046 

 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 = 3.006 (BCF = 1013)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000851 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.582  hours
    Half-Life from Model Lake :      154.9  hours   (6.453 days)

 Removal In Wastewater Treatment:
    Total removal:              74.66  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    66.46  percent
    Total to Air:                7.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.313           4.99         1000       
   Water     8.18            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  12.3            8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement