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ChemSpider 2D Image | 2-[Hydroxy(phenyl)methylene]-1,3-diphenyl-1,3-propanedione | C22H16O3

2-[Hydroxy(phenyl)methylene]-1,3-diphenyl-1,3-propanedione

  • Molecular FormulaC22H16O3
  • Average mass328.361 Da
  • Monoisotopic mass328.109955 Da
  • ChemSpider ID2358786

More details:

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

1,3-Propanedione, 2-(hydroxyphenylmethylene)-1,3-diphenyl- [ACD/Index Name]
2-(Hydroxy-phenyl-methylene)-1,3-diphenyl-propane-1,3-dione
2-[Hydroxy(phenyl)methylen]-1,3-diphenyl-1,3-propandion [German] [ACD/IUPAC Name]
2-[Hydroxy(phenyl)methylene]-1,3-diphenyl-1,3-propanedione [ACD/IUPAC Name]
2-[Hydroxy(phényl)méthylène]-1,3-diphényl-1,3-propanedione [French] [ACD/IUPAC Name]
2-[Hydroxy(phenyl)methylene]-1,3-diphenylpropane-1,3-dione
2-[hydroxy(phenyl)methylidene]-1,3-diphenylpropane-1,3-dione
641-45-2 [RN]

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

BAS 00392055 [DBID]
ZINC04696935 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 488.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 263.4±25.2 °C
    Index of Refraction: 1.646
    Molar Refractivity: 96.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 503.90
    ACD/KOC (pH 5.5): 2897.97
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 54.20
    ACD/KOC (pH 7.4): 311.70
    Polar Surface Area: 54 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 266.4±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-012  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  6.141
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.892E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -12.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1479
   Biowin2 (Non-Linear Model)     :   0.9812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6546  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2551
   Biowin6 (MITI Non-Linear Model):   0.0772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5918
 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):  3.35E-008 Pa (2.51E-010 mm Hg)
  Log Koa (Koawin est  ): 16.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.6 
       Octanol/air (Koa) model:  4.99E+003 
   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 =  19.0031 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1218
      Log Koc:  3.086 

 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 = 1.285 (BCF = 19.29)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.884E+011  hours   (7.852E+009 days)
    Half-Life from Model Lake : 2.056E+012  hours   (8.566E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.000189        6.65         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.23            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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