ChemSpider 2D Image | 7-Hydroxy-2-(2,3,4,5-tetrahydroxyphenyl)-4H-chromen-4-one | C15H10O7


  • Molecular FormulaC15H10O7
  • Average mass302.236 Da
  • Monoisotopic mass302.042664 Da
  • ChemSpider ID4444224

More details:

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

4H-1-Benzopyran-4-one, 7-hydroxy-2-(2,3,4,5-tetrahydroxyphenyl)- [ACD/Index Name]
7-Hydroxy-2-(2,3,4,5-tetrahydroxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-2-(2,3,4,5-tetrahydroxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-2-(2,3,4,5-tétrahydroxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]

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

C03662 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 695.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 268.1±25.0 °C
Index of Refraction: 1.805
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.58
ACD/KOC (pH 5.5): 132.69
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.73
ACD/KOC (pH 7.4): 34.88
Polar Surface Area: 127 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 107.4±3.0 dyne/cm
Molar Volume: 171.4±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-013  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  2241
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  180.02 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 :   4.41E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.655E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -25.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3214
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4861
   Biowin6 (MITI Non-Linear Model):   0.2512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5706
 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):  7.67E-009 Pa (5.75E-011 mm Hg)
  Log Koa (Koawin est  ): 27.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  391 
       Octanol/air (Koa) model:  4.61E+014 
   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 = 231.1150 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.786E+004
      Log Koc:  4.252 

 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 = -0.363 (BCF = 0.4337)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.308E+024  hours   (9.617E+022 days)
    Half-Life from Model Lake : 2.518E+025  hours   (1.049E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.17e-016       0.78         1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form