ChemSpider 2D Image | Acetic propanoic anhydride | C5H8O3

Acetic propanoic anhydride

  • Molecular FormulaC5H8O3
  • Average mass116.115 Da
  • Monoisotopic mass116.047340 Da
  • ChemSpider ID10673579

More details:

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

13080-96-1 [RN]
Acetic propanoic anhydride [ACD/IUPAC Name]
Acetic propionic anhydride
Anhydride acétique-propanoïque [French] [ACD/IUPAC Name]
Essigsäurepropansäureanhydrid [German] [ACD/IUPAC Name]
[13080-96-1] [RN]
Aceticpropionicanhydride
acetyl propanoate
ACETYL PROPIONATE
AGN-PC-00K93A
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 154.1±8.0 °C at 760 mmHg
    Vapour Pressure: 3.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.1±3.0 kJ/mol
    Flash Point: 63.5±4.7 °C
    Index of Refraction: 1.399
    Molar Refractivity: 27.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.05
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.15
    ACD/KOC (pH 5.5): 38.38
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.15
    ACD/KOC (pH 7.4): 38.38
    Polar Surface Area: 43 Å2
    Polarizability: 10.7±0.5 10-24cm3
    Surface Tension: 29.8±3.0 dyne/cm
    Molar Volume: 111.7±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  77.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  95.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.228e+005
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9322e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -2.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6923
   Biowin2 (Non-Linear Model)     :   0.7957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9426  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4169
   Biowin6 (MITI Non-Linear Model):   0.4114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  1.23E+004 Pa (92.2 mm Hg)
  Log Koa (Koawin est  ): 2.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-010 
       Octanol/air (Koa) model:  1.03E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.81E-009 
       Mackay model           :  1.95E-008 
       Octanol/air (Koa) model:  8.26E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4990 E-12 cm3/molecule-sec
      Half-Life =    21.436 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.485
      Log Koc:  0.172 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.719E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.497  minutes
  Kb Half-Life at pH 7:      14.966  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.44  hours
    Half-Life from Model Lake :      247.9  hours   (10.33 days)

 Removal In Wastewater Treatment:
    Total removal:               4.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                2.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.4            515          1000       
   Water     44.2            360          1000       
   Soil      42.3            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 311 hr

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