ChemSpider 2D Image | UQ1000000 | C6H6O3

UQ1000000

  • Molecular FormulaC6H6O3
  • Average mass126.110 Da
  • Monoisotopic mass126.031693 Da
  • ChemSpider ID10229807

More details:

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

211-619-2 [EINECS]
2H-Pyran-2-one, 4-hydroxy-6-methyl- [ACD/Index Name]
3,5-Dihydroxysorbic acid δ-lactone
4-Hydroxy-6-methyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-Hydroxy-6-methyl-2H-pyran-2-one [ACD/IUPAC Name]
4-Hydroxy-6-méthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
4-Hydroxy-6-methyl-2-pyrone
4-Hydroxy-6-methyl-pyran-2-one
675-10-5 [RN]
MFCD00006641 [MDL number]
More...

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

S1S883S4EE [DBID]
55850_FLUKA [DBID]
C02752 [DBID]
CCRIS 4693 [DBID]
H43415_ALDRICH [DBID]
NSC 34625 [DBID]
UNII:S1S883S4EE [DBID]
UNII-S1S883S4EE [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: 239.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.3±6.0 kJ/mol
Flash Point: 108.7±20.1 °C
Index of Refraction: 1.561
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.78
ACD/LogD (pH 7.4): -2.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 93.5±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) =  -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-006  (Modified Grain method)
    MP  (exp database):  188-190 de deg C
    Subcooled liquid VP: 0.000171 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):  2.996e+005
       log Kow used: -0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.861E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -5.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0204
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2207  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0242  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8546
   Biowin6 (MITI Non-Linear Model):   0.9177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9141
 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):  0.0228 Pa (0.000171 mm Hg)
  Log Koa (Koawin est  ): 4.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  1.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00473 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  9.02E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.2760 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.406 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.044
      Log Koc:  0.019 

 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: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4697  hours   (195.7 days)
    Half-Life from Model Lake : 5.134E+004  hours   (2139 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.248           1.83         1000       
   Water     47.5            360          1000       
   Soil      52.2            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 350 hr

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