ChemSpider 2D Image | 8-(2,2-Diethoxyethoxy)-2,6-dimethyl-2-octene | C16H32O3

8-(2,2-Diethoxyethoxy)-2,6-dimethyl-2-octene

  • Molecular FormulaC16H32O3
  • Average mass272.423 Da
  • Monoisotopic mass272.235138 Da
  • ChemSpider ID98249

More details:






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

269-551-4 [EINECS]
2-Octene, 8-(2,2-diethoxyethoxy)-2,6-dimethyl- [ACD/Index Name]
68298-28-2 [RN]
8-(2,2-Diethoxyethoxy)-2,6-dimethyl-2-octen [German] [ACD/IUPAC Name]
8-(2,2-Diethoxyethoxy)-2,6-dimethyl-2-octene [ACD/IUPAC Name]
8-(2,2-Diéthoxyéthoxy)-2,6-diméthyl-2-octène [French] [ACD/IUPAC Name]
8-(2,2-diethoxyethoxy)-2,6-dimethyloct-2-ene
6936-22-7 [RN]
Citronellyloxyacetaldehyde diethylacetal

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

Density: 0.9±0.1 g/cm3
Boiling Point: 331.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 126.9±20.6 °C
Index of Refraction: 1.444
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1769.98
ACD/KOC (pH 5.5): 7353.49
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1769.98
ACD/KOC (pH 7.4): 7353.49
Polar Surface Area: 28 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 305.9±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00257  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.979
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-005  atm-m3/mole
   Group Method:   9.30E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.655E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -3.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4242
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1589
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5568
 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):  0.343 Pa (0.00257 mm Hg)
  Log Koa (Koawin est  ): 7.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-006 
       Octanol/air (Koa) model:  1.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000316 
       Mackay model           :  0.0007 
       Octanol/air (Koa) model:  0.00111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.9529 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 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): 0.000508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.44
      Log Koc:  1.667 

 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 = 2.863 (BCF = 729.1)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       54.2  hours   (2.259 days)
    Half-Life from Model Lake :      729.7  hours   (30.4 days)

 Removal In Wastewater Treatment:
    Total removal:              62.85  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.94  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0209          0.481        1000       
   Water     13.7            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  13.8            8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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