ChemSpider 2D Image | 3,7,9-Trihydroxy-1-methyl-6H-benzo[c]chromen-6-one | C14H10O5


  • Molecular FormulaC14H10O5
  • Average mass258.226 Da
  • Monoisotopic mass258.052826 Da
  • ChemSpider ID4514301

More details:

Featured data source

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

3,7,9-Trihydroxy-1-methyl-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3,7,9-Trihydroxy-1-methyl-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3,7,9-Trihydroxy-1-méthyl-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 3,7,9-trihydroxy-1-methyl- [ACD/Index Name]
3,4,4'-trihydroxy-6'-methyl-2-biphenylcarboxylic acid γ-lactone
3,4,4'-trihydroxy-6'-methyl-2-biphenylcarboxylic acid, γ lactone

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

AIDS136583 [DBID]
AIDS-136583 [DBID]
BRN 0244839 [DBID]
NCI60_012751 [DBID]
NSC638263 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 586.9±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 232.3±20.6 °C
Index of Refraction: 1.731
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 250.79
ACD/KOC (pH 5.5): 1797.69
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 62.93
ACD/KOC (pH 7.4): 451.07
Polar Surface Area: 87 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 79.9±3.0 dyne/cm
Molar Volume: 165.2±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-011  (Modified Grain method)
    Subcooled liquid VP: 1.53E-009 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):  61.89
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -12.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2009
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8630  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7547  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5546
   Biowin6 (MITI Non-Linear Model):   0.4428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4966
 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):  2.04E-007 Pa (1.53E-009 mm Hg)
  Log Koa (Koawin est  ): 14.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.7 
       Octanol/air (Koa) model:  192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5560 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.212E+004
      Log Koc:  4.084 

 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 = 1.109 (BCF = 12.86)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+011  hours   (5.6E+009 days)
    Half-Life from Model Lake : 1.466E+012  hours   (6.109E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.000101        1.28         1000       
   Water     19.6            360          1000       
   Soil      80.3            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 742 hr


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