ChemSpider 2D Image | (2R,3R)-3,5,7-Trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one | C15H12O5

(2R,3R)-3,5,7-Trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC15H12O5
  • Average mass272.253 Da
  • Monoisotopic mass272.068481 Da
  • ChemSpider ID65962
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3R)-3,5,7-Trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2R,3R)-3,5,7-Trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2R,3R)-3,5,7-Trihydroxy-2-phényl-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-phenyl-, (2R,3R)- [ACD/Index Name]
2,3-Dihydro-3,5,7-trihydroxy-2-phenyl-4H-1-benzopyran-4-one
3,5,7-Trihydroxyflavanone
4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-phenyl- [ACD/Index Name]
4H-1-Benzopyran-4-one,2,3-dihydro-3,5,7-trihydroxy-2-phenyl-, (2R,3R)-
548-82-3 [RN]
pinobanksin [Wiki]

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

C09826 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 570.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 222.0±23.6 °C
Index of Refraction: 1.696
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.96
ACD/KOC (pH 5.5): 715.53
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 22.77
ACD/KOC (pH 7.4): 236.31
Polar Surface Area: 87 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 75.1±3.0 dyne/cm
Molar Volume: 181.8±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-011  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  1.026e+004
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4043e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -11.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2751
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8117  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5649
   Biowin6 (MITI Non-Linear Model):   0.4445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5391
 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):  3.55E-007 Pa (2.66E-009 mm Hg)
  Log Koa (Koawin est  ): 13.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46 
       Octanol/air (Koa) model:  4.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.8364 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (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 = -0.343 (BCF = 0.4541)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.201E+010  hours   (9.169E+008 days)
    Half-Life from Model Lake : 2.401E+011  hours   (1E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000393        1.02         1000       
   Water     28.5            360          1000       
   Soil      71.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 656 hr




                    

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