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ChemSpider 2D Image | trans,trans-dibenzalacetone | C17H14O

trans,trans-dibenzalacetone

  • Molecular FormulaC17H14O
  • Average mass234.292 Da
  • Monoisotopic mass234.104462 Da
  • ChemSpider ID555548

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

trans,trans-dibenzalacetone
(1E,4E)-1,5-di(phenyl)penta-1,4-dien-3-one
(1E,4E)-1,5-Diphenyl-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1,5-Diphenyl-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1,5-Diphényl-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
(1E,4E)-1,5-Diphenylpenta-1,4-dien-3-one
(1E,4E)-1,5-Diphenyl-penta-1,4-dien-3-one
(E,E)-Dibenzalacetone
1,3-Dibenzylideneacetone
1,4-Pentadien-3-one, 1,5-diphenyl- [ACD/Index Name]
More...

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

9QXO7BCY9L [DBID]
UNII:9QXO7BCY9L [DBID]
246425_ALDRICH [DBID]
43143_FLUKA [DBID]
538-58-9,35225-79-7 [DBID]
AIDS040137 [DBID]
AIDS-040137 [DBID]
CCRIS 4693 [DBID]
CHEMBL17201 [DBID]
ChemDiv3_000027 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Cosmetic Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D4994
  • Gas Chromatography

    • Retention Index (Kovats):

      2016 (estimated with error: 57) NIST Spectra mainlib_107894, mainlib_188984, replib_61547, replib_230552

    • Retention Index (Normal Alkane):

      1960 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>3C/min =>240C =>10C/min =>300C; CAS no: 35225797; Active phase: CBP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cheriti, A.; Saad, A.; Belboukhari, N.; Ghezali, S., The essential oil composition of Bubonium graveolens (Forssk.) Maire from the algerian Sahara, Flavour Fragr. J., 22, 2007, 286-288.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 400.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 176.1±20.6 °C
Index of Refraction: 1.650
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 693.92
ACD/KOC (pH 5.5): 3761.94
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 693.92
ACD/KOC (pH 7.4): 3761.94
Polar Surface Area: 17 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 212.9±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-005  (Modified Grain method)
    MP  (exp database):  113 dec deg C
    Subcooled liquid VP: 8.3E-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):  10.61
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6798 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 :   2.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.283E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -5.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8990
   Biowin2 (Non-Linear Model)     :   0.9441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2398
   Biowin6 (MITI Non-Linear Model):   0.1101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3678
 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):  0.0111 Pa (8.3E-005 mm Hg)
  Log Koa (Koawin est  ): 9.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  0.00228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0097 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1463 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  48.4663 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.975 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.648 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.196E+004
      Log Koc:  4.078 

 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 = 2.396 (BCF = 249.2)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.247E+004  hours   (1353 days)
    Half-Life from Model Lake : 3.544E+005  hours   (1.477E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0906          4.09         1000       
   Water     14.2            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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