ChemSpider 2D Image | Ethyl (4E)-2-acetyl-5,9-dimethyl-4,8-decadienoate | C16H26O3

Ethyl (4E)-2-acetyl-5,9-dimethyl-4,8-decadienoate

  • Molecular FormulaC16H26O3
  • Average mass266.376 Da
  • Monoisotopic mass266.188202 Da
  • ChemSpider ID4515773

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-2-Acétyl-5,9-diméthyl-4,8-décadiénoate d'éthyle [French] [ACD/IUPAC Name]
4,8-Decadienoic acid, 2-acetyl-5,9-dimethyl-, ethyl ester, (4E)- [ACD/Index Name]
4,8-Decadienoic acid, 2-acetyl-5,9-dimethyl-, ethyl ester, (E)-
Ethyl (4E)-2-acetyl-5,9-dimethyl-4,8-decadienoate [ACD/IUPAC Name]
Ethyl-(4E)-2-acetyl-5,9-dimethyl-4,8-decadienoat [German] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 368.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 158.3±27.9 °C
Index of Refraction: 1.466
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1755.43
ACD/KOC (pH 5.5): 7310.17
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1755.23
ACD/KOC (pH 7.4): 7309.34
Polar Surface Area: 43 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 280.5±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000248  (Modified Grain method)
    Subcooled liquid VP: 0.000393 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):  3.943
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.205E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -3.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8017
   Biowin2 (Non-Linear Model)     :   0.9455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5425
   Biowin6 (MITI Non-Linear Model):   0.4719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0092
 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):  0.0524 Pa (0.000393 mm Hg)
  Log Koa (Koawin est  ): 8.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73E-005 
       Octanol/air (Koa) model:  4.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00206 
       Mackay model           :  0.00456 
       Octanol/air (Koa) model:  0.00349 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.4667 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  613.8
      Log Koc:  2.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.624 (BCF = 420.5)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      334.6  hours   (13.94 days)
    Half-Life from Model Lake :       3787  hours   (157.8 days)

 Removal In Wastewater Treatment:
    Total removal:              46.41  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.88  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0112          0.261        1000       
   Water     16              900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  7.92            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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