ChemSpider 2D Image | (2E,6E,10E)-3,7,11,15-Tetramethyl-13-oxo-2,6,10,14-hexadecatetraen-1-yl acetate | C22H34O3

(2E,6E,10E)-3,7,11,15-Tetramethyl-13-oxo-2,6,10,14-hexadecatetraen-1-yl acetate

  • Molecular FormulaC22H34O3
  • Average mass346.504 Da
  • Monoisotopic mass346.250793 Da
  • ChemSpider ID10344492

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6E,10E)-3,7,11,15-Tetramethyl-13-oxo-2,6,10,14-hexadecatetraen-1-yl acetate [ACD/IUPAC Name]
(2E,6E,10E)-3,7,11,15-Tetramethyl-13-oxo-2,6,10,14-hexadecatetraen-1-yl-acetat [German] [ACD/IUPAC Name]
2,6,10,14-Hexadecatetraen-4-one, 16-(acetyloxy)-2,6,10,14-tetramethyl-, (6E,10E,14E)- [ACD/Index Name]
Acétate de (2E,6E,10E)-3,7,11,15-tétraméthyl-13-oxo-2,6,10,14-hexadécatétraén-1-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL478384/

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

Density: 0.9±0.1 g/cm3
Boiling Point: 458.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 195.4±28.8 °C
Index of Refraction: 1.488
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13809.63
ACD/KOC (pH 5.5): 31998.55
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13809.63
ACD/KOC (pH 7.4): 31998.55
Polar Surface Area: 43 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 366.0±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) =  7.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-006  (Modified Grain method)
    Subcooled liquid VP: 5.28E-006 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):  0.003735
       log Kow used: 7.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.31  (KowWin est)
  Log Kaw used:  -3.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7636
   Biowin2 (Non-Linear Model)     :   0.8474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4665
   Biowin6 (MITI Non-Linear Model):   0.1993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0005
 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):  0.000704 Pa (5.28E-006 mm Hg)
  Log Koa (Koawin est  ): 10.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00426 
       Octanol/air (Koa) model:  0.0136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  0.521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.4223 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.230 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   136.393753 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     12.099 Min
   Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.943E+004
      Log Koc:  4.289 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.388 (BCF = 2.446e+004)
       log Kow used: 7.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      122.6  hours   (5.108 days)
    Half-Life from Model Lake :       1493  hours   (62.23 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0025          0.159        1000       
   Water     2.03            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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