ChemSpider 2D Image | (2S,3S)-3-Hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one | C15H12O3

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

  • Molecular FormulaC15H12O3
  • Average mass240.254 Da
  • Monoisotopic mass240.078644 Da
  • ChemSpider ID1264596

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-3-Hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S,3S)-3-Hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S,3S)-3-Hydroxy-2-phényl-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2,3-dihydro-3-hydroxy-2-phenyl-, (2S,3S)- [ACD/Index Name]
(2S,3S)-3-HYDROXY-2-PHENYL-2,3-DIHYDROCHROMEN-4-ONE
3-hydroxy-2-phenylchroman-4-one
trans-3-hydroxyflavanone

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

ZINC01480995 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 441.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 171.4±22.2 °C
Index of Refraction: 1.635
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.79
ACD/KOC (pH 5.5): 704.24
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.79
ACD/KOC (pH 7.4): 704.23
Polar Surface Area: 47 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 185.0±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-008  (Modified Grain method)
    Subcooled liquid VP: 3.11E-007 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):  2840
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1291.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.349E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -6.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0587
   Biowin2 (Non-Linear Model)     :   0.9867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7696  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5481
   Biowin6 (MITI Non-Linear Model):   0.4910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1868
 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):  4.15E-005 Pa (3.11E-007 mm Hg)
  Log Koa (Koawin est  ): 8.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0723 
       Octanol/air (Koa) model:  0.000103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.723 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  0.00814 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7852 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.33
      Log Koc:  1.877 

 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 = -0.202 (BCF = 0.6285)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.818E+005  hours   (1.174E+004 days)
    Half-Life from Model Lake : 3.075E+006  hours   (1.281E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.145           3.34         1000       
   Water     29.3            360          1000       
   Soil      70.5            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 541 hr

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