ChemSpider 2D Image | 2-(2,6-Dimethyl-1,5-heptadien-1-yl)-1,3-dioxolane | C12H20O2

2-(2,6-Dimethyl-1,5-heptadien-1-yl)-1,3-dioxolane

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID43598

More details:






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

1,3-Dioxolane, 2-(2,6-dimethyl-1,5-heptadien-1-yl)- [ACD/Index Name]
2-(2,6-Dimethyl-1,5-heptadien-1-yl)-1,3-dioxolan [German] [ACD/IUPAC Name]
2-(2,6-Dimethyl-1,5-heptadien-1-yl)-1,3-dioxolane [ACD/IUPAC Name]
2-(2,6-Diméthyl-1,5-heptadién-1-yl)-1,3-dioxolane [French] [ACD/IUPAC Name]
2-(2,6-Dimethyl-1,5-heptadienyl)-1,3-dioxolane
2-(2,6-Dimethylhepta-1,5-dien-1-yl)-1,3-dioxolane
266-344-0 [EINECS]
66408-78-4 [RN]
Citral ethylene glycol acetal
T5O COTJ A1UY1&3UY1&1 [WLN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 253.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 109.8±20.1 °C
Index of Refraction: 1.518
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.42
ACD/KOC (pH 5.5): 1584.91
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.42
ACD/KOC (pH 7.4): 1584.91
Polar Surface Area: 18 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 198.9±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0265  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.32
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  456.34 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 :   3.08E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.257E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -1.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0406
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2955
   Biowin6 (MITI Non-Linear Model):   0.1153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2128
 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):  3.52 Pa (0.0264 mm Hg)
  Log Koa (Koawin est  ): 5.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-007 
       Octanol/air (Koa) model:  1.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.08E-005 
       Mackay model           :  6.82E-005 
       Octanol/air (Koa) model:  8.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.0199 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 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): 4.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.42
      Log Koc:  1.648 

 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 = 2.166 (BCF = 146.4)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.093  hours
    Half-Life from Model Lake :      162.1  hours   (6.755 days)

 Removal In Wastewater Treatment:
    Total removal:              28.26  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    17.85  percent
    Total to Air:               10.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0202          0.259        1000       
   Water     11.5            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 923 hr




                    

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