ChemSpider 2D Image | 5,7-Dihydroxyisoflavone | C15H10O4

5,7-Dihydroxyisoflavone

  • Molecular FormulaC15H10O4
  • Average mass254.238 Da
  • Monoisotopic mass254.057907 Da
  • ChemSpider ID4526438

More details:

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

4044-00-2 [RN]
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-phenyl- [ACD/Index Name]
5,7-Dihydroxy-3-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-3-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-3-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
5,7-Dihydroxyisoflavone
Isoflavone, 5,7-dihydroxy-
2',3'-Dimethyl-2-diphenylaminecarboxylic Acid
5,7-DIHYDROXY ISOFLAVONE
5,7-Dihydroxy-3-phenyl-4H-1-benzopyran-4-one, 9CI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DivK1c_006198 [DBID]
KBio1_001142 [DBID]
KBio2_001024 [DBID]
KBio2_003592 [DBID]
KBio2_006160 [DBID]
KBio3_002307 [DBID]
KBioGR_002174 [DBID]
KBioSS_001024 [DBID]
SDCCGMLS-0066480.P001 [DBID]
SpecPlus_000102 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 491.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 192.5±22.2 °C
Index of Refraction: 1.699
Molar Refractivity: 68.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 273.79
ACD/KOC (pH 5.5): 1854.36
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 18.01
ACD/KOC (pH 7.4): 121.97
Polar Surface Area: 67 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 176.1±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-009  (Modified Grain method)
    Subcooled liquid VP: 6.38E-008 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):  123.3
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  620.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.260E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -10.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1250
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4609
   Biowin6 (MITI Non-Linear Model):   0.3076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2603
 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):  8.51E-006 Pa (6.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.353 
       Octanol/air (Koa) model:  25.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.6950 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): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4033
      Log Koc:  3.606 

 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 = 1.020 (BCF = 10.47)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.897E+009  hours   (7.906E+007 days)
    Half-Life from Model Lake :  2.07E+010  hours   (8.625E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       6.59e-005       0.781        1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

Click to predict properties on the Chemicalize site


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