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, version: 14.00

    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
    
    
    
    
                        

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