ChemSpider 2D Image | 2',3,4,4',6'-Pentahydroxychalcone | C15H12O6

2',3,4,4',6'-Pentahydroxychalcone

  • Molecular FormulaC15H12O6
  • Average mass288.252 Da
  • Monoisotopic mass288.063385 Da
  • ChemSpider ID4574483

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(3,4-Dihydroxyphényl)-1-(2,4,6-trihydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(3,4-Dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one [ACD/IUPAC Name]
(E)-3-(3,4-Dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one [ACD/IUPAC Name]
14917-41-0 [RN]
2',3,4,4',6'-Pentahydroxychalcone [ACD/IUPAC Name]
2153776 [Beilstein]
277-569-9 [EINECS]
2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-, (2E)- [ACD/Index Name]
More...

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

2153776; 3402248 [DBID]
C15525 [DBID]
CHEBI:10836 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 595.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 328.2±26.6 °C
Index of Refraction: 1.782
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 38.52
ACD/KOC (pH 5.5): 468.11
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 6.88
ACD/KOC (pH 7.4): 83.67
Polar Surface Area: 118 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 93.6±3.0 dyne/cm
Molar Volume: 182.0±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-012  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  217.3
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1396 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.388E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -18.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1962
   Biowin2 (Non-Linear Model)     :   0.9528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8216  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3469
   Biowin6 (MITI Non-Linear Model):   0.1344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2236
 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):  5.2E-008 Pa (3.9E-010 mm Hg)
  Log Koa (Koawin est  ): 21.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.7 
       Octanol/air (Koa) model:  8.65E+008 
   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 = 220.4400 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 223.1000 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.582 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.256E+004
      Log Koc:  4.629 

 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 = 0.624 (BCF = 4.208)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.219E+017  hours   (9.245E+015 days)
    Half-Life from Model Lake : 2.421E+018  hours   (1.009E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       2.57e-010       1.11         1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.205           3.24e+003    0          
     Persistence Time: 768 hr

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