ChemSpider 2D Image | Isoscutellarein | C15H10O6


  • Molecular FormulaC15H10O6
  • Average mass286.236 Da
  • Monoisotopic mass286.047729 Da
  • ChemSpider ID4444984

More details:

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

41440-05-5 [RN]
4H-1-Benzopyran-4-one, 5,7,8-trihydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
5,7,8-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7,8-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
5,7,8-Trihydroxy-2-(4-hydroxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
Isoscutellarein [Wiki]

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

C10097 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 592.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 230.2±23.6 °C
Index of Refraction: 1.768
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.40
ACD/KOC (pH 5.5): 229.34
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.77
ACD/KOC (pH 7.4): 28.23
Polar Surface Area: 107 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 92.6±3.0 dyne/cm
Molar Volume: 173.0±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-012  (Modified Grain method)
    Subcooled liquid VP: 6.13E-010 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):  536.8
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  272.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.399E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -18.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2133
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4777
   Biowin6 (MITI Non-Linear Model):   0.2692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3944
 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):  8.17E-008 Pa (6.13E-010 mm Hg)
  Log Koa (Koawin est  ): 21.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.7 
       Octanol/air (Koa) model:  2.58E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.9750 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  1.08E+004
      Log Koc:  4.033 

 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 = 0.281 (BCF = 1.908)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+017  hours   (7.744E+015 days)
    Half-Life from Model Lake : 2.027E+018  hours   (8.448E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       9.23e-011       0.78         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr


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