ChemSpider 2D Image | 6-Hydroxymellein | C10H10O4

6-Hydroxymellein

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID388784

More details:






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

1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-methyl- [ACD/Index Name]
3,4-Dihydro-6,8-dihydroxy-3-methylisocoumarin
6,8-Dihydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
6,8-Dihydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
6,8-Dihydroxy-3-méthyl-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
6,8-Dihydroxy-3-methyl-3,4-dihydroisocoumarin
6-Hydroxymellein [Wiki]
Isocoumarin, 3,4-dihydro-6,8-dihydroxy-3-methyl-
(R)-3,4-dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one
137494-03-2 [RN]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 472.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 196.6±19.2 °C
Index of Refraction: 1.608
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.43
ACD/KOC (pH 5.5): 508.59
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 35.39
ACD/KOC (pH 7.4): 424.26
Polar Surface Area: 67 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 140.7±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
    Subcooled liquid VP: 2.28E-006 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):  4096
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2708.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-010  atm-m3/mole
   Group Method:   8.29E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -7.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1156
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9482  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8074  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5802
   Biowin6 (MITI Non-Linear Model):   0.5862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8166
 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):  0.000304 Pa (2.28E-006 mm Hg)
  Log Koa (Koawin est  ): 9.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00987 
       Octanol/air (Koa) model:  0.00163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.263 
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.4140 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  646.9
      Log Koc:  2.811 

 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 = 0.777 (BCF = 5.984)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.666E+006  hours   (1.111E+005 days)
    Half-Life from Model Lake : 2.909E+007  hours   (1.212E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00793         1.25         1000       
   Water     24.2            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.0786          3.24e+003    0          
     Persistence Time: 675 hr




                    

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