ChemSpider 2D Image | 1-(2-Hydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one | C15H12O3

1-(2-Hydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one

  • Molecular FormulaC15H12O3
  • Average mass240.254 Da
  • Monoisotopic mass240.078644 Da
  • ChemSpider ID24093

More details:






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

1-(2-Hydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
1-(2-Hydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
1-(2-Hydroxyphényl)-3-(4-hydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)- [ACD/Index Name]
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
13323-66-5 [RN]
2',4-Dihydroxychalcone
https://mcule.com/MCULE-9645430011
MFCD00017716 [MDL number]

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

NCIOpen2_003847 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 445.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.4±25.2 °C
Index of Refraction: 1.684
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.09
ACD/KOC (pH 5.5): 1901.29
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 183.79
ACD/KOC (pH 7.4): 1303.43
Polar Surface Area: 58 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 186.7±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-008  (Modified Grain method)
    Subcooled liquid VP: 4.02E-007 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):  109.8
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4764.9 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 :   3.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.039E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -9.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8716
   Biowin2 (Non-Linear Model)     :   0.7234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7585  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3217
   Biowin6 (MITI Non-Linear Model):   0.1705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3048
 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):  5.36E-005 Pa (4.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.056 
       Octanol/air (Koa) model:  5.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.669 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.7337 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  84.3937 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.570 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.521 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): 0.743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9614
      Log Koc:  3.983 

 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 = 1.135 (BCF = 13.65)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.872E+008  hours   (1.197E+007 days)
    Half-Life from Model Lake : 3.133E+009  hours   (1.305E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.000192        2.81         1000       
   Water     16.2            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.676           3.24e+003    0          
     Persistence Time: 784 hr




                    

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