ChemSpider 2D Image | Galangin | C15H10O5


  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID4444935

More details:

Featured data source

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

3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl- [ACD/Index Name]
548-83-4 [RN]
Galangin [Wiki]

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

AIDS003058 [DBID]
AIDS-003058 [DBID]
BRN 0272179 [DBID]
C10044 [DBID]
NCGC00017220-01 [DBID]
NSC 407229 [DBID]
NSC407229 [DBID]
TNP00099 [DBID]
ZINC00120273 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 518.6±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: 202.0±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: 2.83
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 80.00
ACD/KOC (pH 5.5): 764.19
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 4.37
ACD/KOC (pH 7.4): 41.78
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) =  2.44

 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):  7.02E-012  (Modified Grain method)
    MP  (exp database):  214.5 deg C
    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):  571.9
       log Kow used: 2.44 (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:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.365E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -10.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2761
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8161  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7265  (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):  0.4666
 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  ): 13.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.7 
       Octanol/air (Koa) model:  2.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.9200 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 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 = 0.338 (BCF = 2.179)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.58E+009  hours   (6.585E+007 days)
    Half-Life from Model Lake : 1.724E+010  hours   (7.184E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0186          0.762        1000       
   Water     21              360          1000       
   Soil      78.8            720          1000       
   Sediment  0.133           3.24e+003    0          
     Persistence Time: 647 hr


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