ChemSpider 2D Image | 8-Ethoxy-2,6-dimethyloct-2-ene | C12H24O

8-Ethoxy-2,6-dimethyloct-2-ene

  • Molecular FormulaC12H24O
  • Average mass184.318 Da
  • Monoisotopic mass184.182709 Da
  • ChemSpider ID46174

More details:






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

274-222-3 [EINECS]
2O2Y1&3UY1&1 [WLN]
2-Octene, 8-ethoxy-2,6-dimethyl- [ACD/Index Name]
3,7-Dimethyl-6-octenyl ethyl ether
3,7-Dimethyloct-6-en-1-yl ethyl ether
69929-16-4 [RN]
8-Ethoxy-2,6-dimethyl-2-octen [German] [ACD/IUPAC Name]
8-Ethoxy-2,6-dimethyl-2-octene
8-Éthoxy-2,6-diméthyl-2-octène [French] [ACD/IUPAC Name]
More...

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

PIS093MX1V [DBID]
UNII:PIS093MX1V [DBID]
A6OMZ2GWOR [DBID]
BRN 4369523 [DBID]
V6QN9BSQ9P [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 235.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 82.7±9.0 °C
Index of Refraction: 1.436
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1157.50
ACD/KOC (pH 5.5): 5425.86
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1157.50
ACD/KOC (pH 7.4): 5425.86
Polar Surface Area: 9 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 226.8±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.253  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.644
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-002  atm-m3/mole
   Group Method:   3.97E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -0.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3124
   Biowin2 (Non-Linear Model)     :   0.0457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7832  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3695
   Biowin6 (MITI Non-Linear Model):   0.3211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1511
 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):  31.3 Pa (0.235 mm Hg)
  Log Koa (Koawin est  ): 4.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-008 
       Octanol/air (Koa) model:  2.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.46E-006 
       Mackay model           :  7.66E-006 
       Octanol/air (Koa) model:  1.78E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0382 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.56E-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 = 2.954 (BCF = 899.9)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.00397 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.586  hours
    Half-Life from Model Lake :      131.1  hours   (5.464 days)

 Removal In Wastewater Treatment:
    Total removal:              81.46  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    56.61  percent
    Total to Air:               24.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0792          0.502        1000       
   Water     14.2            360          1000       
   Soil      76.3            720          1000       
   Sediment  9.41            3.24e+003    0          
     Persistence Time: 440 hr




                    

Click to predict properties on the Chemicalize site






Advertisement