ChemSpider 2D Image | dihydrotricetin | C15H12O7

dihydrotricetin

  • Molecular FormulaC15H12O7
  • Average mass304.252 Da
  • Monoisotopic mass304.058289 Da
  • ChemSpider ID4424366

More details:

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

4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- [ACD/Index Name]
5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-2-(3,4,5-trihydroxyphényl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
dihydrotricetin
42327 [Beilstein]
5,7,3',4',5'-pentahydroxyflavanone
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
81398-31-4 [RN]
Pentahydroxyflavanone

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

C05911 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 715.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 274.5±26.4 °C
Index of Refraction: 1.759
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.50
ACD/KOC (pH 5.5): 279.34
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 6.91
ACD/KOC (pH 7.4): 104.41
Polar Surface Area: 127 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 97.4±3.0 dyne/cm
Molar Volume: 180.1±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-013  (Modified Grain method)
    Subcooled liquid VP: 7.5E-011 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):  746.4
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1076.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.762E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -22.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3205
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4839
   Biowin6 (MITI Non-Linear Model):   0.3362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5572
 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):  1E-008 Pa (7.5E-011 mm Hg)
  Log Koa (Koawin est  ): 24.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  300 
       Octanol/air (Koa) model:  2.22E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.7142 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.749E+004
      Log Koc:  4.243 

 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 = 0.057 (BCF = 1.14)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.222E+021  hours   (1.342E+020 days)
    Half-Life from Model Lake : 3.515E+022  hours   (1.464E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       5.25e-014       1.04         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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