ChemSpider 2D Image | (2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one | C15H12O4

(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC15H12O4
  • Average mass256.253 Da
  • Monoisotopic mass256.073547 Da
  • ChemSpider ID102790
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-7-Hydroxy-2-(4-hydroxyphényl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (2S)- [ACD/Index Name]
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (S)-
578-86-9 [RN]
(-)-liquiritigenin
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-4-chromanone
More...

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

C09762 [DBID]
ZINC00985403 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.4±0.1 g/cm3
Boiling Point: 529.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 206.9±23.6 °C
Index of Refraction: 1.662
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.67
ACD/KOC (pH 5.5): 739.43
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 47.96
ACD/KOC (pH 7.4): 494.79
Polar Surface Area: 67 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 184.8±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-009  (Modified Grain method)
    Subcooled liquid VP: 8.24E-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):  873.5
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3713.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.222E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -14.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9959
   Biowin2 (Non-Linear Model)     :   0.9518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4587
   Biowin6 (MITI Non-Linear Model):   0.4015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0287
 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):  1.1E-005 Pa (8.24E-008 mm Hg)
  Log Koa (Koawin est  ): 16.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.273 
       Octanol/air (Koa) model:  5.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.2942 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3871
      Log Koc:  3.588 

 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 = 0.243 (BCF = 1.751)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.184E+012  hours   (1.743E+011 days)
    Half-Life from Model Lake : 4.565E+013  hours   (1.902E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       2.72e-008       1.04         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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