ChemSpider 2D Image | 6,10,15,19-Tetramethyl-4,6,8,10,12,14,16,18,20-tetracosanonaene-2,3,22,23-tetrone | C28H32O4

6,10,15,19-Tetramethyl-4,6,8,10,12,14,16,18,20-tetracosanonaene-2,3,22,23-tetrone

  • Molecular FormulaC28H32O4
  • Average mass432.551 Da
  • Monoisotopic mass432.230072 Da
  • ChemSpider ID21374994

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E,6E,8E,10E,12E,14E,16E,18E,20E)-6,10,15,19-Tetramethyl-4,6,8,10,12,14,16,18,20-tetracosanonaen-2,3,22,23-tetron [German] [ACD/IUPAC Name]
(4E,6E,8E,10E,12E,14E,16E,18E,20E)-6,10,15,19-Tetramethyl-4,6,8,10,12,14,16,18,20-tetracosanonaene-2,3,22,23-tetrone [ACD/IUPAC Name]
(4E,6E,8E,10E,12E,14E,16E,18E,20E)-6,10,15,19-Tétraméthyl-4,6,8,10,12,14,16,18,20-tétracosanonaène-2,3,22,23-tétrone [French] [ACD/IUPAC Name]
4,6,8,10,12,14,16,18,20-Tetracosanonaene-2,3,22,23-tetrone, 6,10,15,19-tetramethyl-, (4E,6E,8E,10E,12E,14E,16E,18E,20E)- [ACD/Index Name]
6,10,15,19-Tetramethyl-4,6,8,10,12,14,16,18,20-tetracosanonaene-2,3,22,23-tetrone [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 618.7±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 259.7±22.8 °C
Index of Refraction: 1.539
Molar Refractivity: 131.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 399.08
ACD/KOC (pH 5.5): 2531.87
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 399.08
ACD/KOC (pH 7.4): 2531.87
Polar Surface Area: 68 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 420.9±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-008 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):  0.003957
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0068213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -9.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5416
   Biowin2 (Non-Linear Model)     :   0.0417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2433  (months      )
   Biowin4 (Primary Survey Model) :   3.2237  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4856
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6707
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 16.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  4.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 485.8770 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 488.1380 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   15.850 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   15.777 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.147499 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.234999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    78.035 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    77.713 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.626E+006
      Log Koc:  6.211 

 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 = 4.426 (BCF = 2.669e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.783E+008  hours   (7.429E+006 days)
    Half-Life from Model Lake : 1.945E+009  hours   (8.104E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00128         0.376        1000       
   Water     1.57            1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  58.3            1.3e+004     0          
     Persistence Time: 5.37e+003 hr

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