ChemSpider 2D Image | 4,6,10,12-Tetramethyl-2,4-tridecadien-7-one | C17H30O

4,6,10,12-Tetramethyl-2,4-tridecadien-7-one

  • Molecular FormulaC17H30O
  • Average mass250.419 Da
  • Monoisotopic mass250.229660 Da
  • ChemSpider ID4943540

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-4,6,10,12-Tetramethyl-2,4-tridecadien-7-on [German] [ACD/IUPAC Name]
(2E,4E)-4,6,10,12-Tetramethyl-2,4-tridecadien-7-one [ACD/IUPAC Name]
(2E,4E)-4,6,10,12-Tétraméthyl-2,4-tridécadién-7-one [French] [ACD/IUPAC Name]
2,4-Tridecadien-7-one, 4,6,10,12-tetramethyl-, (2E,4E)- [ACD/Index Name]
4,6,10,12-Tetramethyl-2,4-tridecadien-7-one [ACD/IUPAC Name]
121981-51-9 [RN]
4Me-TDD-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 334.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 124.5±6.1 °C
Index of Refraction: 1.460
Molar Refractivity: 80.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4287.72
ACD/KOC (pH 5.5): 13852.91
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4287.72
ACD/KOC (pH 7.4): 13852.91
Polar Surface Area: 17 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 294.4±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00358  (Modified Grain method)
    Subcooled liquid VP: 0.00359 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1615
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3241 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 :   1.95E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.304E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -1.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6352
   Biowin2 (Non-Linear Model)     :   0.2689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1021
   Biowin6 (MITI Non-Linear Model):   0.0642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6734
 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):  0.479 Pa (0.00359 mm Hg)
  Log Koa (Koawin est  ): 7.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-006 
       Octanol/air (Koa) model:  3.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000226 
       Mackay model           :  0.000501 
       Octanol/air (Koa) model:  0.000276 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.8355 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6639
      Log Koc:  3.822 

 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 = 3.955 (BCF = 9026)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.00195 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.09  hours
    Half-Life from Model Lake :      155.5  hours   (6.479 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    90.53  percent
    Total to Air:                1.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00671         0.226        1000       
   Water     3.46            900          1000       
   Soil      42.1            1.8e+003     1000       
   Sediment  54.4            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

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