ChemSpider 2D Image | 6,10-dimethylundecen-2-one | C13H24O

6,10-dimethylundecen-2-one

  • Molecular FormulaC13H24O
  • Average mass196.329 Da
  • Monoisotopic mass196.182709 Da
  • ChemSpider ID4900519

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-6,10-Dimethyl-3-undecen-2-on [German] [ACD/IUPAC Name]
(3E)-6,10-Dimethyl-3-undecen-2-one [ACD/IUPAC Name]
(3E)-6,10-Diméthyl-3-undécén-2-one [French] [ACD/IUPAC Name]
3-Undecen-2-one, 6,10-dimethyl-, (3E)- [ACD/Index Name]
6,10-dimethylundecen-2-one
Undecen-2-one, 6,10-dimethyl-
(3E)-6,10-DIMETHYLUNDEC-3-EN-2-ONE
1322-58-3 [RN]
15364-94-0 [RN]
6,10-dimethylundec-3-en-2-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 269.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 125.5±4.2 °C
Index of Refraction: 1.444
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1864.47
ACD/KOC (pH 5.5): 7632.40
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1864.47
ACD/KOC (pH 7.4): 7632.40
Polar Surface Area: 17 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 234.6±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0592  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.359
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7111 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 :   3.95E-004  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.854E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -1.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6609
   Biowin2 (Non-Linear Model)     :   0.4422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3561
   Biowin6 (MITI Non-Linear Model):   0.3417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2489
 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):  7.64 Pa (0.0573 mm Hg)
  Log Koa (Koawin est  ): 6.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-007 
       Octanol/air (Koa) model:  6.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-005 
       Mackay model           :  3.14E-005 
       Octanol/air (Koa) model:  4.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.0730 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.9130 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.068 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.535625 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  695.7
      Log Koc:  2.842 

 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 = 2.844 (BCF = 698.2)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.647  hours
    Half-Life from Model Lake :      157.3  hours   (6.553 days)

 Removal In Wastewater Treatment:
    Total removal:              64.43  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    58.51  percent
    Total to Air:                5.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.212           3.36         1000       
   Water     9.53            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  8.97            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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