ChemSpider 2D Image | Dehydroacetic acid | C8H8O4

Dehydroacetic acid

  • Molecular FormulaC8H8O4
  • Average mass168.147 Da
  • Monoisotopic mass168.042252 Da
  • ChemSpider ID10177

More details:

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

212-227-4 [EINECS]
3-Acetyl-2-hydroxy-6-methyl-4H-pyran-4-on [German] [ACD/IUPAC Name]
3-Acetyl-2-hydroxy-6-methyl-4H-pyran-4-one [ACD/IUPAC Name]
3-Acétyl-2-hydroxy-6-méthyl-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 3-acetyl-2-hydroxy-6-methyl- [ACD/Index Name]
771-03-9 [RN]
Acetic acid, dehydro-
Dehydroacetic acid [Wiki]
Kyselina dehydroacetova [Czech]
去水醋酸 [Chinese]

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

AI3-01464 [DBID]
AIDS160042 [DBID]
AIDS-160042 [DBID]
BRN 0006129 [DBID]
Caswell No. 278 [DBID]
EPA Pesticide Chemical Code 027801 [DBID]
NSC 139150 [DBID]
NSC 8770 [DBID]
NSC139150 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 352.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.2±6.0 kJ/mol
Flash Point: 149.2±21.4 °C
Index of Refraction: 1.556
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.19
ACD/LogD (pH 5.5): -1.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.54
ACD/LogD (pH 7.4): -3.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 122.8±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) =  -0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-006  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  2.175e+005
       log Kow used: -0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.524E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.63  (KowWin est)
  Log Kaw used:  -10.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4925
   Biowin2 (Non-Linear Model)     :   0.0694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9339  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6170
   Biowin6 (MITI Non-Linear Model):   0.5751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3049
 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):  0.00367 Pa (2.75E-005 mm Hg)
  Log Koa (Koawin est  ): 9.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000818 
       Octanol/air (Koa) model:  0.00217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0287 
       Mackay model           :  0.0614 
       Octanol/air (Koa) model:  0.148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4430 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.610000 E-17 cm3/molecule-sec
      Half-Life =     0.712 Days (at 7E11 mol/cm3)
      Half-Life =     17.083 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0451 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+009  hours   (4.867E+007 days)
    Half-Life from Model Lake : 1.274E+010  hours   (5.309E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.58e-005       3.19         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr


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