ChemSpider 2D Image | Baicalein | C15H10O5

Baicalein

  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID4444924

More details:



Featured data source



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

491-67-8 [RN]
4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-phenyl- [ACD/Index Name]
5,6,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one
5,6,7-Trihydroxy-2-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,6,7-Trihydroxy-2-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
5,6,7-Trihydroxy-2-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
5,6,7-Trihydroxyflavone
Baicalein [Wiki]
Noroxylin
1943-83-5 [RN]
More...

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

11712_FLUKA [DBID]
465119_ALDRICH [DBID]
AIDS000731 [DBID]
AIDS-000731 [DBID]
C10023 [DBID]
CHEBI:2979 [DBID]
DivK1c_006854 [DBID]
KBio1_001798 [DBID]
KBio2_000907 [DBID]
KBio2_003475 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 575.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 225.3±23.6 °C
Index of Refraction: 1.732
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 95.84
ACD/KOC (pH 5.5): 860.80
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 4.39
ACD/KOC (pH 7.4): 39.46
Polar Surface Area: 87 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 79.6±3.0 dyne/cm
Molar Volume: 174.6±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-011  (Modified Grain method)
    MP  (exp database):  264.5 dec deg C
    Subcooled liquid VP: 6.35E-009 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):  112.5
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  412.01 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 :   5.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.773E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -14.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2331
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4693
   Biowin6 (MITI Non-Linear Model):   0.2880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4365
 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):  8.47E-007 Pa (6.35E-009 mm Hg)
  Log Koa (Koawin est  ): 17.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54 
       Octanol/air (Koa) model:  2.18E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.8350 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6669
      Log Koc:  3.824 

 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 = 0.975 (BCF = 9.44)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.88E+013  hours   (7.833E+011 days)
    Half-Life from Model Lake : 2.051E+014  hours   (8.545E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       4.67e-007       0.781        1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.508           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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