ChemSpider 2D Image | Methyl 2-acetyloctanoate | C11H20O3

Methyl 2-acetyloctanoate

  • Molecular FormulaC11H20O3
  • Average mass200.275 Da
  • Monoisotopic mass200.141251 Da
  • ChemSpider ID2635799

More details:

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

2-Acétyloctanoate de méthyle [French] [ACD/IUPAC Name]
70203-04-2 [RN]
Methyl 2-acetyloctanoate [ACD/IUPAC Name]
Methyl 2-hexylacetoacetate
Methyl n-hexylacetoacetate
Methyl-2-acetyloctanoat [German] [ACD/IUPAC Name]
Octanoic acid, 2-acetyl-, methyl ester [ACD/Index Name]
[70203-04-2] [RN]
1346600-07-4 [RN]
2-(1-oxopropyl)octanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 240.4±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.7±3.0 kJ/mol
    Flash Point: 95.5±18.5 °C
    Index of Refraction: 1.432
    Molar Refractivity: 54.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 98.29
    ACD/KOC (pH 5.5): 928.62
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 98.28
    ACD/KOC (pH 7.4): 928.59
    Polar Surface Area: 43 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 30.7±3.0 dyne/cm
    Molar Volume: 211.1±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0213  (Modified Grain method)
    Subcooled liquid VP: 0.0218 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):  601.2
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1013.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.337E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -4.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9416
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1726  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0346  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7754
   Biowin6 (MITI Non-Linear Model):   0.8937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0237
 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):  2.91 Pa (0.0218 mm Hg)
  Log Koa (Koawin est  ): 6.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  1.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.73E-005 
       Mackay model           :  8.26E-005 
       Octanol/air (Koa) model:  0.000112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9100 E-12 cm3/molecule-sec
      Half-Life =     0.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.07
      Log Koc:  1.592 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.561E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.070  years  
  Kb Half-Life at pH 7:     140.699  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.978 (BCF = 9.497)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1284  hours   (53.5 days)
    Half-Life from Model Lake : 1.413E+004  hours   (588.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.69            23.5         1000       
   Water     28.5            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 460 hr

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