ChemSpider 2D Image | Aspalatone | C15H12O6

Aspalatone

  • Molecular FormulaC15H12O6
  • Average mass288.252 Da
  • Monoisotopic mass288.063385 Da
  • ChemSpider ID170874

More details:






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

147249-33-0 [RN]
2-Acétoxybenzoate de 2-méthyl-4-oxo-4H-pyran-3-yle [French] [ACD/IUPAC Name]
2-Methyl-4-oxo-4H-pyran-3-yl 2-acetoxybenzoate [ACD/IUPAC Name]
2-Methyl-4-oxo-4H-pyran-3-yl-2-acetoxybenzoat [German] [ACD/IUPAC Name]
Aspalatone
Benzoic acid, 2-(acetyloxy)-, 2-methyl-4-oxo-4H-pyran-3-yl ester [ACD/Index Name]
(2-methyl-4-oxo-pyran-3-yl) 2-acetoxybenzoate
(2-methyl-4-oxopyran-3-yl) 2-acetyloxybenzoate
(2-methyl-4-oxo-pyran-3-yl) 2-acetyloxybenzoate
[147249-33-0]
More...

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

A233M007P0 [DBID]
BK-111 [DBID]
UNII:A233M007P0 [DBID]
UNII-A233M007P0 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 466.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 209.0±28.8 °C
Index of Refraction: 1.579
Molar Refractivity: 71.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.41
ACD/KOC (pH 5.5): 186.15
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.41
ACD/KOC (pH 7.4): 186.15
Polar Surface Area: 79 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 214.5±5.0 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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-006  (Modified Grain method)
    Subcooled liquid VP: 2.08E-005 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):  385.8
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7013.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.900E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -7.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6181
   Biowin2 (Non-Linear Model)     :   0.9605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8114  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8578  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7073
   Biowin6 (MITI Non-Linear Model):   0.5985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1573
 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):  0.00277 Pa (2.08E-005 mm Hg)
  Log Koa (Koawin est  ): 9.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.000247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0376 
       Mackay model           :  0.0796 
       Octanol/air (Koa) model:  0.0194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7913 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.478 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.355E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.921  days   
  Kb Half-Life at pH 7:      59.210  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.716 (BCF = 5.204)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.917E+005  hours   (2.465E+004 days)
    Half-Life from Model Lake : 6.455E+006  hours   (2.69E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.032           4.01         1000       
   Water     25.3            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 659 hr




                    

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