ChemSpider 2D Image | 2-Acetyl-5-hydroxy-3-methyl-4H-chromen-4-one | C12H10O4

2-Acetyl-5-hydroxy-3-methyl-4H-chromen-4-one

  • Molecular FormulaC12H10O4
  • Average mass218.205 Da
  • Monoisotopic mass218.057907 Da
  • ChemSpider ID4512221

More details:

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

2-Acetyl-5-hydroxy-3-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-Acetyl-5-hydroxy-3-methyl-4H-chromen-4-one [ACD/IUPAC Name]
2-Acétyl-5-hydroxy-3-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-acetyl-5-hydroxy-3-methyl- [ACD/Index Name]
2-acetyl-5-hydroxy-3-methylchromen-4-one
4H-1-BENZOPYRAN-4-ONE,2-ACETYL-5-HYDROXY-3-METHYL-
6952-33-6 [RN]

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

NSC61818 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 393.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 156.1±21.4 °C
Index of Refraction: 1.598
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 22.94
ACD/KOC (pH 5.5): 322.89
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 4.55
ACD/KOC (pH 7.4): 64.07
Polar Surface Area: 64 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 162.8±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  1277
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.046E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -7.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9050
   Biowin2 (Non-Linear Model)     :   0.8967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5834
   Biowin6 (MITI Non-Linear Model):   0.5258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1344
 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):  0.00171 Pa (1.28E-005 mm Hg)
  Log Koa (Koawin est  ): 10.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.00284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0597 
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  0.185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.0280 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.356249 E-17 cm3/molecule-sec
      Half-Life =     0.075 Days (at 7E11 mol/cm3)
      Half-Life =      1.791 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.43
      Log Koc:  1.483 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.281 (BCF = 1.912)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.744E+006  hours   (7.265E+004 days)
    Half-Life from Model Lake : 1.902E+007  hours   (7.926E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.00403         0.678        1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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