ChemSpider 2D Image | (2E)-1-(4-Biphenylyl)-3-(4-ethoxyphenyl)-2-propen-1-one | C23H20O2

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

  • Molecular FormulaC23H20O2
  • Average mass328.404 Da
  • Monoisotopic mass328.146332 Da
  • ChemSpider ID4664188

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Biphenylyl)-3-(4-ethoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(4-Biphenylyl)-3-(4-ethoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Biphénylyl)-3-(4-éthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[1,1'-biphenyl]-4-yl-3-(4-ethoxyphenyl)-, (2E)- [ACD/Index Name]
(2e)-1-{[1,1-biphenyl]-4-yl}-3-(4-ethoxyphenyl)prop-2-en-1-one
(2E)-1-{[1,1'-biphenyl]-4-yl}-3-(4-ethoxyphenyl)prop-2-en-1-one
(2E)-3-(4-ethoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
(E)-3-(4-ethoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
1164475-39-1 [RN]
atoms 25 bonds 27
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000573845 [DBID]
SMR000195434 [DBID]
ZINC04725210 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 518.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 224.2±23.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 103.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.14
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3183.87
    ACD/KOC (pH 5.5): 11194.66
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3183.87
    ACD/KOC (pH 7.4): 11194.66
    Polar Surface Area: 26 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 295.6±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-009  (Modified Grain method)
    Subcooled liquid VP: 2.06E-007 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):  0.06355
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020441 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 :   1.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.386E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -7.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8580
   Biowin2 (Non-Linear Model)     :   0.8743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2171
   Biowin6 (MITI Non-Linear Model):   0.0611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6008
 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):  2.75E-005 Pa (2.06E-007 mm Hg)
  Log Koa (Koawin est  ): 13.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  4.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.798 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6058 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  55.2658 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.440 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.322 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): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.781E+005
      Log Koc:  5.251 

 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 = 3.075 (BCF = 1188)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.579E+005  hours   (3.158E+004 days)
    Half-Life from Model Lake : 8.268E+006  hours   (3.445E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.0228          4.11         1000       
   Water     3.55            900          1000       
   Soil      44.9            1.8e+003     1000       
   Sediment  51.5            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

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