ChemSpider 2D Image | 2,4-Dimethyl-1,5-diphenyl-1,4-pentadien-3-one | C19H18O

2,4-Dimethyl-1,5-diphenyl-1,4-pentadien-3-one

  • Molecular FormulaC19H18O
  • Average mass262.346 Da
  • Monoisotopic mass262.135773 Da
  • ChemSpider ID3797220

More details:

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

1,4-Pentadien-3-one, 2,4-dimethyl-1,5-diphenyl- [ACD/Index Name]
2,4-Dimethyl-1,5-diphenyl-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
2,4-Dimethyl-1,5-diphenyl-1,4-pentadien-3-one [ACD/IUPAC Name]
2,4-Diméthyl-1,5-diphényl-1,4-pentadién-3-one [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 413.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 180.0±20.6 °C
Index of Refraction: 1.623
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2716.94
ACD/KOC (pH 5.5): 9993.32
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2716.94
ACD/KOC (pH 7.4): 9993.32
Polar Surface Area: 17 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 245.5±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-006  (Modified Grain method)
    Subcooled liquid VP: 3.28E-005 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):  0.8627
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17336 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 :   6.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.413E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -5.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8857
   Biowin2 (Non-Linear Model)     :   0.9190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1448
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3799
 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):  0.00437 Pa (3.28E-005 mm Hg)
  Log Koa (Koawin est  ): 10.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000686 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0242 
       Mackay model           :  0.052 
       Octanol/air (Koa) model:  0.483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7683 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.982 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.271E+004
      Log Koc:  4.515 

 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 = 3.239 (BCF = 1735)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.397E+004  hours   (582 days)
    Half-Life from Model Lake : 1.525E+005  hours   (6355 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0239          0.803        1000       
   Water     10.5            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  31              8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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