ChemSpider 2D Image | 2,6-Dimethyldodeca-2,6,8-trien-10-one | C14H22O

2,6-Dimethyldodeca-2,6,8-trien-10-one

  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID5021072

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E,6E)-7,11-Dimethyl-4,6,10-dodecatrien-3-on [German] [ACD/IUPAC Name]
(4E,6E)-7,11-Dimethyl-4,6,10-dodecatrien-3-one [ACD/IUPAC Name]
(4E,6E)-7,11-Diméthyl-4,6,10-dodécatrién-3-one [French] [ACD/IUPAC Name]
(4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one
2,6-Dimethyldodeca-2,6,8-trien-10-one
26651-96-7 [RN]
4,6,10-Dodecatrien-3-one, 7,11-dimethyl- [ACD/Index Name]
4,6,10-Dodecatrien-3-one, 7,11-dimethyl-, (4E,6E)- [ACD/Index Name]
7,11-dimethyldodeca-4,6,10-trien-3-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 314.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 138.1±15.3 °C
Index of Refraction: 1.475
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 830.77
ACD/KOC (pH 5.5): 4279.23
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 830.77
ACD/KOC (pH 7.4): 4279.23
Polar Surface Area: 17 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 237.2±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00871  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.536
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8938 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-004  atm-m3/mole
   Group Method:   1.90E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.324E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -1.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6561
   Biowin2 (Non-Linear Model)     :   0.4075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3907
   Biowin6 (MITI Non-Linear Model):   0.2465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0902
 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):  1.16 Pa (0.00871 mm Hg)
  Log Koa (Koawin est  ): 6.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-006 
       Octanol/air (Koa) model:  1.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.33E-005 
       Mackay model           :  0.000207 
       Octanol/air (Koa) model:  8.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.8365 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.412 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    77.222504 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     21.370 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1344
      Log Koc:  3.129 

 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 = 3.091 (BCF = 1233)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      45.73  hours   (1.905 days)
    Half-Life from Model Lake :      619.3  hours   (25.8 days)

 Removal In Wastewater Treatment:
    Total removal:              75.10  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.23  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0102          0.261        1000       
   Water     11.8            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  22.7            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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