ChemSpider 2D Image | Dihydrogenistein | C15H12O5

Dihydrogenistein

  • Molecular FormulaC15H12O5
  • Average mass272.253 Da
  • Monoisotopic mass272.068481 Da
  • ChemSpider ID8014076

More details:

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

21554-71-2 [RN]
4',5,7-Trihydroxyisoflavan-4-one
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-(4-hydroxyphenyl)- [ACD/Index Name]
5,7-Dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-3-(4-hydroxyphényl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
Dihydrogenistein
2,3-dihydro-5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
4',5,7-trihydroxyisoflavanone
4',5,7-Trihydroxy-Isoflavanone
More...

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

5G1514R22R [DBID]
UNII:5G1514R22R [DBID]
272.0684735 [DBID]
C14458 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 577.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 224.9±23.6 °C
Index of Refraction: 1.693
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.29
ACD/KOC (pH 5.5): 627.83
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 23.29
ACD/KOC (pH 7.4): 255.25
Polar Surface Area: 87 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 183.3±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 8.23E-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):  395.9
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -14.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1588
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4671
   Biowin6 (MITI Non-Linear Model):   0.3792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0904
 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-006 Pa (8.23E-009 mm Hg)
  Log Koa (Koawin est  ): 17.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73 
       Octanol/air (Koa) model:  8.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.7324 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6533
      Log Koc:  3.815 

 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 = 0.472 (BCF = 2.964)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.297E+013  hours   (1.374E+012 days)
    Half-Life from Model Lake : 3.597E+014  hours   (1.499E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       3.31e-008       1.13         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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