ChemSpider 2D Image | MFCD00189455 | C15H10O5

MFCD00189455

  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID128643

More details:

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

2-(3,4-Dihydroxyphenyl)-3-hydroxy-4H-1-benzopyran-4-one
2-(3,4-Dihydroxyphenyl)-3-hydroxy-4H-benzopyran-4-one
2-(3,4-Dihydroxyphenyl)-3-hydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-3-hydroxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(3,4-Dihydroxyphényl)-3-hydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
2',3'-Dimethoxy-3-hydroxyflavone
3, 3', 4'-Trihydroxyflavone, DiOHF
3,3',4'-trihydroxyflavone
3',4'-DIHYDROXYFLAVONOL
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-hydroxy- [ACD/Index Name]
More...

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

R1I1R1C88V [DBID]
NCGC00017204-01 [DBID]
TNP00069 [DBID]
UNII:R1I1R1C88V [DBID]
ZINC00039321 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 508.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 198.0±23.6 °C
Index of Refraction: 1.748
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.28
ACD/KOC (pH 5.5): 320.92
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.07
ACD/KOC (pH 7.4): 303.51
Polar Surface Area: 87 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 84.9±3.0 dyne/cm
Molar Volume: 171.1±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-012  (Modified Grain method)
    Subcooled liquid VP: 7.32E-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):  2636
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  659.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -13.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1480
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7941  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5683
   Biowin6 (MITI Non-Linear Model):   0.4261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2484
 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):  9.76E-008 Pa (7.32E-010 mm Hg)
  Log Koa (Koawin est  ): 15.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.7 
       Octanol/air (Koa) model:  568 
   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 =  80.0934 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.603 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    :  201.7
      Log Koc:  2.305 

 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 = -0.260 (BCF = 0.5494)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.989E+012  hours   (8.286E+010 days)
    Half-Life from Model Lake : 2.169E+013  hours   (9.039E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.6e-005        1.44         1000       
   Water     27              360          1000       
   Soil      72.9            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 670 hr

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