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Search term: MF = 'C_{8}H_{8}O_{5}'
ChemSpider 2D Image | [(6-Methyl-4-oxo-4H-pyran-3-yl)oxy]acetic acid | C8H8O5

[(6-Methyl-4-oxo-4H-pyran-3-yl)oxy]acetic acid

  • Molecular FormulaC8H8O5
  • Average mass184.146 Da
  • Monoisotopic mass184.037170 Da
  • ChemSpider ID15158130

More details:

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

[(6-Methyl-4-oxo-4H-pyran-3-yl)oxy]acetic acid [ACD/IUPAC Name]
[(6-Methyl-4-oxo-4H-pyran-3-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(6-methyl-4-oxo-4H-pyran-3-yl)oxy]- [ACD/Index Name]
Acide [(6-méthyl-4-oxo-4H-pyran-3-yl)oxy]acétique [French] [ACD/IUPAC Name]
(6-Methyl-4-oxo-4H-pyran-3-yloxy)-acetic acid
[(6-METHYL-4-OXOPYRAN-3-YL)OXY]ACETIC ACID
2-((6-methyl-4-oxo-4H-pyran-3-yl)oxy)acetic acid
2-(4-oxo-6-methyl-4H-pyran-3-yloxy)acetic acid
2-(6-methyl-4-oxopyran-3-yl)oxyacetic acid
2-[(6-METHYL-4-OXO-4H-PYRAN-3-YL)OXY]ACETIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 449.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±6.0 kJ/mol
    Flash Point: 190.5±22.2 °C
    Index of Refraction: 1.538
    Molar Refractivity: 41.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.15
    ACD/LogD (pH 5.5): -2.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 51.4±5.0 dyne/cm
    Molar Volume: 133.2±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000303 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):  2.194e+005
       log Kow used: -0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.119E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -8.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0447
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1170  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9259  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5283
   Biowin6 (MITI Non-Linear Model):   0.3703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0842
 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):  0.0404 Pa (0.000303 mm Hg)
  Log Koa (Koawin est  ): 7.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-005 
       Octanol/air (Koa) model:  1.8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00268 
       Mackay model           :  0.00591 
       Octanol/air (Koa) model:  0.00144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.8835 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.714 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.012500 E-17 cm3/molecule-sec
      Half-Life =     0.569 Days (at 7E11 mol/cm3)
      Half-Life =     13.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00429 (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: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.342E+006  hours   (1.809E+005 days)
    Half-Life from Model Lake : 4.736E+007  hours   (1.973E+006 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       0.00426         2.74         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 576 hr

    Click to predict properties on the Chemicalize site


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