ChemSpider 2D Image | (1E,4E)-1,5-Bis(2,6-dichlorophenyl)-1,4-pentadien-3-one | C17H10Cl4O

(1E,4E)-1,5-Bis(2,6-dichlorophenyl)-1,4-pentadien-3-one

  • Molecular FormulaC17H10Cl4O
  • Average mass372.073 Da
  • Monoisotopic mass369.948578 Da
  • ChemSpider ID8446067

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,4E)-1,5-Bis(2,6-dichlorophenyl)-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(2,6-dichlorophényl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(2,6-dichlorphenyl)-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
1,4-Pentadien-3-one, 1,5-bis(2,6-dichlorophenyl)-, (1E,4E)- [ACD/Index Name]
(1E,4E)-1,5-bis(2,6-dichlorophenyl)penta-1,4-dien-3-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL280042/
O=C(\C=C\c1c(Cl)cccc1Cl)\C=C\c1c(Cl)cccc1Cl

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

Density: 1.4±0.1 g/cm3
Boiling Point: 512.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 214.2±30.7 °C
Index of Refraction: 1.668
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 6.15
ACD/BCF (pH 5.5): 28005.15
ACD/KOC (pH 5.5): 53078.41
ACD/LogD (pH 7.4): 6.15
ACD/BCF (pH 7.4): 28005.15
ACD/KOC (pH 7.4): 53078.41
Polar Surface Area: 17 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 260.7±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-006 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):  0.01052
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018436 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 :   8.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.117E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -6.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1524
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5280  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6273  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1783
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0316
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 13.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  2.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2943 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  46.6143 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.108 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.753 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): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.94E+004
      Log Koc:  4.951 

 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 = 4.382 (BCF = 2.407e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.356E+005  hours   (5649 days)
    Half-Life from Model Lake : 1.479E+006  hours   (6.163E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.00774         4.22         1000       
   Water     0.857           4.32e+003    1000       
   Soil      49.4            8.64e+003    1000       
   Sediment  49.7            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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