ChemSpider 2D Image | 1,4-Pentadien-3-one, 1,5-bis(9-anthracenyl)- | C33H22O

1,4-Pentadien-3-one, 1,5-bis(9-anthracenyl)-

  • Molecular FormulaC33H22O
  • Average mass434.527 Da
  • Monoisotopic mass434.167053 Da
  • ChemSpider ID4525902

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,4E)-1,5-Di(9-anthryl)-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1,5-Di(9-anthryl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
(1E,4E)-1,5-Di(9-anthryl)-1,4-pentadien-3-one [ACD/IUPAC Name]
1,4-Pentadien-3-one, 1,5-bis(9-anthracenyl)-
1,4-Pentadien-3-one, 1,5-di-9-anthracenyl-, (1E,4E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 711.0±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 306.4±24.8 °C
Index of Refraction: 1.798
Molar Refractivity: 149.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.80
ACD/LogD (pH 5.5): 8.86
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1573274.63
ACD/LogD (pH 7.4): 8.86
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1573274.63
Polar Surface Area: 17 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 349.4±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) =  8.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-015  (Modified Grain method)
    Subcooled liquid VP: 5.8E-012 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):  5.118e-006
       log Kow used: 8.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3454e-007 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 :   2.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.73  (KowWin est)
  Log Kaw used:  -9.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5475
   Biowin2 (Non-Linear Model)     :   0.0262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2164  (months      )
   Biowin4 (Primary Survey Model) :   3.1986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2902
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5676
 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):  7.73E-010 Pa (5.8E-012 mm Hg)
  Log Koa (Koawin est  ): 18.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E+003 
       Octanol/air (Koa) model:  1.29E+006 
   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 = 114.6925 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 120.0125 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.119 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.069 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.976E+008
      Log Koc:  8.296 

 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 = 2.446 (BCF = 279.4)
       log Kow used: 8.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.862E+008  hours   (2.026E+007 days)
    Half-Life from Model Lake : 5.304E+009  hours   (2.21E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0171          1.91         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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