ChemSpider 2D Image | (+-)-dalbergioidin | C15H12O6

(±)-dalbergioidin

  • Molecular FormulaC15H12O6
  • Average mass288.252 Da
  • Monoisotopic mass288.063385 Da
  • ChemSpider ID158294

More details:






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

(±)-dalbergioidin
3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
3-(2,4-Dihydroxyphényl)-5,7-dihydroxy-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy- [ACD/Index Name]
[30368-42-4]
2,3-Dihydro-5,7-dihydroxy-3-(2,4-dihydroxyphenyl)-4H-1-benzopyran-4-one, 9CI
2',4',5,7-Tetrahydroxyisoflavanone
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
30368-42-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10415 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 631.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 244.4±25.0 °C
Index of Refraction: 1.725
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.71
ACD/KOC (pH 5.5): 447.29
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 13.31
ACD/KOC (pH 7.4): 166.68
Polar Surface Area: 107 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 84.4±3.0 dyne/cm
Molar Volume: 181.7±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-012  (Modified Grain method)
    Subcooled liquid VP: 7.97E-010 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):  824.2
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1631.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.939E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -18.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2670
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4755
   Biowin6 (MITI Non-Linear Model):   0.3574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2666
 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):  1.06E-007 Pa (7.97E-010 mm Hg)
  Log Koa (Koawin est  ): 21.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.2 
       Octanol/air (Koa) model:  2.65E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.8724 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.08E+004
      Log Koc:  4.033 

 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 = 0.102 (BCF = 1.265)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.259E+017  hours   (1.358E+016 days)
    Half-Life from Model Lake : 3.555E+018  hours   (1.481E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       4.32e-011       1.13         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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