ChemSpider 2D Image | Isodehydracetic acid | C8H8O4

Isodehydracetic acid

  • Molecular FormulaC8H8O4
  • Average mass168.147 Da
  • Monoisotopic mass168.042252 Da
  • ChemSpider ID86455

More details:

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

2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo- [ACD/Index Name]
4,6-Dimethyl-2-oxo-2H-pyran-5-carbonsäure [German] [ACD/IUPAC Name]
4,6-Dimethyl-2-oxo-2H-pyran-5-carboxylic acid [ACD/IUPAC Name]
480-65-9 [RN]
Acide 4,6-diméthyl-2-oxo-2H-pyrane-5-carboxylique [French] [ACD/IUPAC Name]
Isodehydracetic acid
ISODEHYDROACETIC ACID
MFCD00023864 [MDL number]
2,4-Dimethyl-6-oxo-6H-pyran-3-carboxylic acid
2,4-dimethyl-6-oxopyran-3-carboxylic acid
More...

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

AIDS075925 [DBID]
AIDS-075925 [DBID]
I16404_ALDRICH [DBID]
MLS000095971 [DBID]
NSC34551 [DBID]
NSC408066 [DBID]
SMR000031519 [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: 303.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±6.0 kJ/mol
    Flash Point: 125.8±19.4 °C
    Index of Refraction: 1.536
    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: 0.76
    ACD/LogD (pH 5.5): -2.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.12
    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: 47.3±3.0 dyne/cm
    Molar Volume: 126.8±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000189 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):  1.137e+005
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25963 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.779E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -6.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9144
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3324  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7438
   Biowin6 (MITI Non-Linear Model):   0.7891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9620
 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):  0.0252 Pa (0.000189 mm Hg)
  Log Koa (Koawin est  ): 6.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  2.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00428 
       Mackay model           :  0.00943 
       Octanol/air (Koa) model:  0.000196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7045 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.00686 (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: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.145E+005  hours   (8936 days)
    Half-Life from Model Lake :  2.34E+006  hours   (9.749E+004 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       0.0672          0.723        1000       
   Water     38              208          1000       
   Soil      61.8            416          1000       
   Sediment  0.0667          1.87e+003    0          
     Persistence Time: 300 hr

    Click to predict properties on the Chemicalize site


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