ChemSpider 2D Image | Octadecyl 3-oxobutanoate | C22H42O3

Octadecyl 3-oxobutanoate

  • Molecular FormulaC22H42O3
  • Average mass354.567 Da
  • Monoisotopic mass354.313385 Da
  • ChemSpider ID79340

More details:

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

19150-71-1 [RN]
242-844-4 [EINECS]
3-Oxobutanoate d'octadécyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-oxo-, octadecyl ester [ACD/Index Name]
Octadecyl 3-oxobutanoate [ACD/IUPAC Name]
Octadecyl-3-oxobutanoat [German] [ACD/IUPAC Name]
65919-76-8 [RN]
Butanoic acid, 3-oxo-,octadecyl ester
n-octadecyl acetoacetate
octadecyl acetoacetate

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

AI3-02542 [DBID]
NSC406330 [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: 378.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 154.8±19.0 °C
Index of Refraction: 1.452
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 9.22
ACD/LogD (pH 5.5): 8.59
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1122150.75
ACD/LogD (pH 7.4): 8.59
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1121528.75
Polar Surface Area: 43 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 392.3±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) =  7.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-007  (Modified Grain method)
    Subcooled liquid VP: 5.79E-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):  0.001689
       log Kow used: 7.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.65  (KowWin est)
  Log Kaw used:  -3.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8682
   Biowin2 (Non-Linear Model)     :   0.9690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8317  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0091
   Biowin6 (MITI Non-Linear Model):   0.9657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6070
 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):  0.000772 Pa (5.79E-006 mm Hg)
  Log Koa (Koawin est  ): 10.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00389 
       Octanol/air (Koa) model:  0.0184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.123 
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  0.595 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6691 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.18 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.424E+004
      Log Koc:  4.535 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.037E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.390  days   
  Kb Half-Life at pH 7:       1.078  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.414 (BCF = 259.2)
       log Kow used: 7.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      77.43  hours   (3.226 days)
    Half-Life from Model Lake :       1003  hours   (41.78 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.326           10.4         1000       
   Water     3.8             360          1000       
   Soil      28.9            720          1000       
   Sediment  67              3.24e+003    0          
     Persistence Time: 1.26e+003 hr

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