ChemSpider 2D Image | Ethyl 3-oxotetradecanoate | C16H30O3

Ethyl 3-oxotetradecanoate

  • Molecular FormulaC16H30O3
  • Average mass270.408 Da
  • Monoisotopic mass270.219482 Da
  • ChemSpider ID311280

More details:

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

3-Oxotétradécanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-oxotetradecanoate [ACD/IUPAC Name]
Ethyl-3-oxotetradecanoat [German] [ACD/IUPAC Name]
Tetradecanoic acid, 3-oxo-, ethyl ester [ACD/Index Name]
2-Ethylbenzeneboronic acid
2-ETHYLPHENYLBORONIC ACID
3-oxo-tetradecanoic acid ethyl ester
74124-22-4 [RN]
ETHYL3-OXOTETRADECANOATE
ETHYL-3-OXOTETRADECANOATE
More...

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

NSC512950 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 309.2±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 126.8±19.0 °C
    Index of Refraction: 1.445
    Molar Refractivity: 78.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 6.03
    ACD/LogD (pH 5.5): 5.60
    ACD/BCF (pH 5.5): 10662.81
    ACD/KOC (pH 5.5): 26591.26
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10657.19
    ACD/KOC (pH 7.4): 26577.25
    Polar Surface Area: 43 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 32.2±3.0 dyne/cm
    Molar Volume: 293.2±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000274 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):  1.734
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.463E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -3.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9082
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0177  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9334  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9629
   Biowin6 (MITI Non-Linear Model):   0.9605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4511
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0365 Pa (0.000274 mm Hg)
  Log Koa (Koawin est  ): 8.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-005 
       Octanol/air (Koa) model:  0.000116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00296 
       Mackay model           :  0.00653 
       Octanol/air (Koa) model:  0.00919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4283 E-12 cm3/molecule-sec
      Half-Life =     0.580 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  911.3
      Log Koc:  2.960 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.925 (BCF = 84.13)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      363.6  hours   (15.15 days)
    Half-Life from Model Lake :       4105  hours   (171 days)

 Removal In Wastewater Treatment:
    Total removal:              66.47  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.82  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            13.9         1000       
   Water     20.5            360          1000       
   Soil      66.1            720          1000       
   Sediment  12.4            3.24e+003    0          
     Persistence Time: 532 hr

    Click to predict properties on the Chemicalize site


    Advertisement