ChemSpider 2D Image | 2,4-Bis(methylene)-1,3,5-triphenyl-1,5-pentanedione | C25H20O2

2,4-Bis(methylene)-1,3,5-triphenyl-1,5-pentanedione

  • Molecular FormulaC25H20O2
  • Average mass352.425 Da
  • Monoisotopic mass352.146332 Da
  • ChemSpider ID1459650

More details:

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

1,5-Pentanedione, 2,4-bis(methylene)-1,3,5-triphenyl- [ACD/Index Name]
2,4-Bis(methylene)-1,3,5-triphenyl-1,5-pentanedione [ACD/IUPAC Name]
2,4-Bis(methylene)-1,3,5-triphenylpentane-1,5-dione
2,4-Dimethylen-1,3,5-triphenyl-1,5-pentandion [German] [ACD/IUPAC Name]
2,4-Diméthylène-1,3,5-triphényl-1,5-pentanedione [French] [ACD/IUPAC Name]
2,4-dibenzoyl-3-phenyl-1,4-pentadiene
2,4-dimethylidene-1,3,5-triphenylpentane-1,5-dione
43226-37-5 [RN]

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

ZINC02268050 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 526.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 193.8±27.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 108.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 5.37
    ACD/BCF (pH 5.5): 7135.28
    ACD/KOC (pH 5.5): 19946.32
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 7135.28
    ACD/KOC (pH 7.4): 19946.32
    Polar Surface Area: 34 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 314.2±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-009  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  0.04937
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.105E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -8.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0324
   Biowin2 (Non-Linear Model)     :   0.9557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0374
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1001
 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):  2.57E-005 Pa (1.93E-007 mm Hg)
  Log Koa (Koawin est  ): 14.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  74.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.808 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1009 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.784 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.228E+005
      Log Koc:  5.089 

 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 = 3.044 (BCF = 1106)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.527E+007  hours   (6.361E+005 days)
    Half-Life from Model Lake : 1.665E+008  hours   (6.939E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.00191         3.81         1000       
   Water     3.46            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  47.4            8.1e+003     0          
     Persistence Time: 3.29e+003 hr

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