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Search term: C18H16O (Found by molecular formula)
ChemSpider 2D Image | (2E,4E)-4-Methyl-1,5-diphenyl-2,4-pentadien-1-one | C18H16O

(2E,4E)-4-Methyl-1,5-diphenyl-2,4-pentadien-1-one

  • Molecular FormulaC18H16O
  • Average mass248.319 Da
  • Monoisotopic mass248.120117 Da
  • ChemSpider ID4904565

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-4-Methyl-1,5-diphenyl-2,4-pentadien-1-on [German] [ACD/IUPAC Name]
(2E,4E)-4-Methyl-1,5-diphenyl-2,4-pentadien-1-one [ACD/IUPAC Name]
(2E,4E)-4-Méthyl-1,5-diphényl-2,4-pentadién-1-one [French] [ACD/IUPAC Name]
2,4-Pentadien-1-one, 4-methyl-1,5-diphenyl-, (2E,4E)- [ACD/Index Name]
MFCD02672573 [MDL number]
(2E,4E)-4-methyl-1,5-diphenylpenta-2,4-dien-1-one
135388-59-9 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 393.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 171.2±18.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 80.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 558.37
    ACD/KOC (pH 5.5): 3219.95
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 558.37
    ACD/KOC (pH 7.4): 3219.95
    Polar Surface Area: 17 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 232.8±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-006  (Modified Grain method)
    Subcooled liquid VP: 5.22E-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):  1.371
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6693 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 :   4.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.352E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -4.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8923
   Biowin2 (Non-Linear Model)     :   0.9326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6719  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1923
   Biowin6 (MITI Non-Linear Model):   0.0756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3739
 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):  0.00696 Pa (5.22E-005 mm Hg)
  Log Koa (Koawin est  ): 9.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000431 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.0892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2466 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.827 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.0243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.978E+004
      Log Koc:  4.296 

 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 = 2.288 (BCF = 194.3)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2016  hours   (84 days)
    Half-Life from Model Lake : 2.213E+004  hours   (921.9 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.05  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       0.0133          0.389        1000       
   Water     12              900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  25.7            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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