ChemSpider 2D Image | 1,5-Bis(p-chlorophenyl)-1,4-pentadien-3-one | C17H12Cl2O

1,5-Bis(p-chlorophenyl)-1,4-pentadien-3-one

  • Molecular FormulaC17H12Cl2O
  • Average mass303.183 Da
  • Monoisotopic mass302.026520 Da
  • ChemSpider ID4527376
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,4E)-1,5-Bis(4-chlorophenyl)-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(4-chlorophényl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(4-chlorphenyl)-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
1,4-Pentadien-3-one, 1,5-bis(4-chlorophenyl)-, (1E,4E)- [ACD/Index Name]
1,5-Bis(p-chlorophenyl)-1,4-pentadien-3-one
1,5-Bis[p-chlorophenyl]-1,4-pentadien-3-one
(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-one
1,5-bis(4-chlorophenyl)penta-1,4-dien-3-one
1,5-Bis-(4-chloro-phenyl)-penta-1,4-dien-3-one
1,5-di(4-chlorophenyl)penta-1,4-dien-3-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 464.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 195.5±27.9 °C
Index of Refraction: 1.660
Molar Refractivity: 87.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5111.98
ACD/KOC (pH 5.5): 15710.88
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5111.98
ACD/KOC (pH 7.4): 15710.88
Polar Surface Area: 17 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 236.8±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.3431
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036352 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 :   1.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.360E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -6.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2452
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0935  (months      )
   Biowin4 (Primary Survey Model) :   3.0574  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0307
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4179
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 11.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.0807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0591 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.3791 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.052 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.709 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): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.138E+004
      Log Koc:  4.497 

 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 = 3.389 (BCF = 2449)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.707E+004  hours   (2795 days)
    Half-Life from Model Lake : 7.318E+005  hours   (3.049E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.0314          4.16         1000       
   Water     5.67            1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 3.22e+003 hr




                    

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