ChemSpider 2D Image | Coumesterol | C15H8O5

Coumesterol

  • Molecular FormulaC15H8O5
  • Average mass268.221 Da
  • Monoisotopic mass268.037170 Da
  • ChemSpider ID4445024

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

Coumesterol [Wiki]
2-(2,4-Dihydroxyphenyl)-6-hydroxy-3-benzofurancarboxylic Acid d-Lactone
3,9-Dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-on [German] [ACD/IUPAC Name]
3,9-Dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one [ACD/IUPAC Name]
3,9-Dihydroxy-6H-[1]benzofuro[3,2-c]chromén-6-one [French] [ACD/IUPAC Name]
3,9-Dihydroxy-6H-benzofuro[3,2-c][1]benzopyran-6-one
479-13-0 [RN]
6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy- [ACD/Index Name]
7',6-Dihydroxycoumarino(3',4',3,2)coumarone
Chrysanthin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

27883_FLUKA [DBID]
27885_FLUKA [DBID]
AIDS011954 [DBID]
AIDS-011954 [DBID]
BRN 0266702 [DBID]
C10205 [DBID]
CCRIS 731 [DBID]
CCRIS 7311 [DBID]
MLS000069446 [DBID]
NCI60_001863 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 406.0±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 199.3±22.9 °C
Index of Refraction: 1.768
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.12
ACD/KOC (pH 5.5): 844.23
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 72.64
ACD/KOC (pH 7.4): 712.16
Polar Surface Area: 80 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 79.9±3.0 dyne/cm
Molar Volume: 167.4±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-014  (Modified Grain method)
    MP  (exp database):  385 dec deg C
    Subcooled liquid VP: 1.15E-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):  250.5
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1081.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -12.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0256
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8594  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7691  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4357
   Biowin6 (MITI Non-Linear Model):   0.2547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5968
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 14.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  47.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.1916 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 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    :  2.726E+004
      Log Koc:  4.436 

 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 = 0.511 (BCF = 3.242)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.032E+011  hours   (8.465E+009 days)
    Half-Life from Model Lake : 2.216E+012  hours   (9.234E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0164          2.27         1000       
   Water     28.7            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 634 hr




                    

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