ChemSpider 2D Image | 3-(3,4-Dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)-1-propanone | C15H14O6

3-(3,4-Dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)-1-propanone

  • Molecular FormulaC15H14O6
  • Average mass290.268 Da
  • Monoisotopic mass290.079041 Da
  • ChemSpider ID65854

More details:






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

1-Propanone, 3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)- [ACD/Index Name]
3-(3,4-Dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
3-(3,4-Dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)-1-propanone [ACD/IUPAC Name]
3-(3,4-Dihydroxyphényl)-1-(2,3,4-trihydroxyphényl)-1-propanone [French] [ACD/IUPAC Name]
3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)propan-1-one
72666-14-9 [RN]
2',3',4',3,4-PENTAHYDROXYDIHYDROCHALCONE
3-(3,4-Dihydroxy-phenyl)-1-(2,3,4-trihydroxy-phenyl)-propan-1-one
CHEMBL67076
Dihydrochalcone from Kalmia latifolia B668072
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YJG86SC2Q7 [DBID]
AIDS031252 [DBID]
AIDS-031252 [DBID]
NCI60_002650 [DBID]
NSC 309121 [DBID]
NSC309121 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 640.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 354.9±28.0 °C
Index of Refraction: 1.715
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.39
ACD/KOC (pH 5.5): 370.40
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 11.88
ACD/KOC (pH 7.4): 160.69
Polar Surface Area: 118 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 85.9±3.0 dyne/cm
Molar Volume: 190.3±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-012  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  278.8
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  635.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-023  atm-m3/mole
   Group Method:   9.09E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.685E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -21.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2499
   Biowin2 (Non-Linear Model)     :   0.9722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3223
   Biowin6 (MITI Non-Linear Model):   0.1580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2749
 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):  6.63E-008 Pa (4.97E-010 mm Hg)
  Log Koa (Koawin est  ): 23.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.3 
       Octanol/air (Koa) model:  1.75E+011 
   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 = 205.2042 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 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    :  4.345E+004
      Log Koc:  4.638 

 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 = 0.516 (BCF = 3.281)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.196E+019  hours   (2.582E+018 days)
    Half-Life from Model Lake : 6.759E+020  hours   (2.816E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       3.24e-013       1.25         1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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