(2E)-1-(4-Chlorophenyl)-3-(4-ethoxyphenyl)-2-propen-1-one

Molecular FormulaC₁₇H₁₅ClO₂
Average mass286.753 Da
Monoisotopic mass286.076050 Da
ChemSpider ID4653762

- Double-bond stereo

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Names and Synonyms

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

(2E)-1-(4-Chlorophenyl)-3-(4-ethoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]

(2E)-1-(4-Chlorophényl)-3-(4-éthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]

(2E)-1-(4-Chlorphenyl)-3-(4-ethoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]

1001435-07-9 [RN]

2-Propen-1-one, 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-, (2E)- [ACD/Index Name]

(2E)-1-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2-propen-1-one

(E)-1-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-en-1-one

1-(4-Chloro-phenyl)-3-(4-ethoxy-phenyl)-propenone

atoms 20 bonds 21

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	445.5±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization:	70.3±3.0 kJ/mol
Flash Point:	175.7±27.7 °C
Index of Refraction:	1.604
Molar Refractivity:	83.3±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	5.25
ACD/LogD (pH 5.5):	4.52
ACD/BCF (pH 5.5):	1606.85
ACD/KOC (pH 5.5):	6861.74
ACD/LogD (pH 7.4):	4.52
ACD/BCF (pH 7.4):	1606.85
ACD/KOC (pH 7.4):	6861.74
Polar Surface Area:	26 Å²
Polarizability:	33.0±0.5 10^-24cm³
Surface Tension:	43.8±3.0 dyne/cm
Molar Volume:	242.3±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-006  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  1.008
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96174 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 :   1.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.390E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -6.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5673
   Biowin2 (Non-Linear Model)     :   0.2170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3061
   Biowin6 (MITI Non-Linear Model):   0.0872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7441
 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):  0.00247 Pa (1.85E-005 mm Hg)
  Log Koa (Koawin est  ): 11.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0421 
       Mackay model           :  0.0887 
       Octanol/air (Koa) model:  0.725 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3809 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.0409 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.709 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.565 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7634
      Log Koc:  3.883 

 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 = 2.213 (BCF = 163.3)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.344E+004  hours   (3060 days)
    Half-Life from Model Lake : 8.013E+005  hours   (3.339E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0554          4.49         1000       
   Water     10.2            900          1000       
   Soil      72.1            1.8e+003     1000       
   Sediment  17.6            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

Click to predict properties on the Chemicalize site

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(2E)-1-(4-Chlorophenyl)-3-(4-ethoxyphenyl)-2-propen-1-one

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