ChemSpider 2D Image | Acetic dodecanoic anhydride | C14H26O3

Acetic dodecanoic anhydride

  • Molecular FormulaC14H26O3
  • Average mass242.354 Da
  • Monoisotopic mass242.188202 Da
  • ChemSpider ID2638955

More details:

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

Acetic dodecanoic anhydride [ACD/IUPAC Name]
Anhydride acétique-dodécanoïque [French] [ACD/IUPAC Name]
Dodecansäureessigsäureanhydrid [German] [ACD/IUPAC Name]
ACETYL DODECANOATE
dodecanoyl acetate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 283.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 129.9±4.7 °C
Index of Refraction: 1.441
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3030.88
ACD/KOC (pH 5.5): 10806.91
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3030.88
ACD/KOC (pH 7.4): 10806.91
Polar Surface Area: 43 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 260.2±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0122  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.19
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.496E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -1.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7406
   Biowin2 (Non-Linear Model)     :   0.8039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9619  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7671  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4861
   Biowin6 (MITI Non-Linear Model):   0.4657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6191
 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):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 5.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  2.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  1.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0188 E-12 cm3/molecule-sec
      Half-Life =     0.822 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  366.7
      Log Koc:  2.564 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.588E+003  L/mol-sec
  Kb Half-Life at pH 8:       7.277  minutes
  Kb Half-Life at pH 7:       1.213  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.637 (BCF = 43.34)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000606 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.093  hours
    Half-Life from Model Lake :      164.3  hours   (6.845 days)

 Removal In Wastewater Treatment:
    Total removal:              55.02  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    43.44  percent
    Total to Air:               11.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.31            19.7         1000       
   Water     16              360          1000       
   Soil      77.5            720          1000       
   Sediment  4.21            3.24e+003    0          
     Persistence Time: 441 hr

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