ChemSpider 2D Image | 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-2H-chromene-3,4-dione | C15H10O7


  • Molecular FormulaC15H10O7
  • Average mass302.236 Da
  • Monoisotopic mass302.042664 Da
  • ChemSpider ID7828222

More details:

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

2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3,4-dion [German] [ACD/IUPAC Name]
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-2H-chromene-3,4-dione [ACD/IUPAC Name]
2-(2,4-Dihydroxyphényl)-5,7-dihydroxy-2H-chromène-3,4-dione [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3,4-dione, 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy- [ACD/Index Name]

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

CNC-368469 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 656.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 253.6±25.0 °C
Index of Refraction: 1.745
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.73
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 94.7±3.0 dyne/cm
Molar Volume: 178.2±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-013  (Modified Grain method)
    Subcooled liquid VP: 8.65E-011 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):  5436
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  725.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.463E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -20.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1988
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2964
   Biowin6 (MITI Non-Linear Model):   0.1130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8929
 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):  1.15E-008 Pa (8.65E-011 mm Hg)
  Log Koa (Koawin est  ): 21.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  260 
       Octanol/air (Koa) model:  1.12E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.4355 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1257
      Log Koc:  3.100 

 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 = 0.130 (BCF = 1.35)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.573E+019  hours   (6.555E+017 days)
    Half-Life from Model Lake : 1.716E+020  hours   (7.151E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.26e-011       1.23         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr


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