ChemSpider 2D Image | (2E)-3-[(2-Acetylphenyl)amino]-1-(4-phenoxyphenyl)-2-propen-1-one | C23H19NO3

(2E)-3-[(2-Acetylphenyl)amino]-1-(4-phenoxyphenyl)-2-propen-1-one

  • Molecular FormulaC23H19NO3
  • Average mass357.402 Da
  • Monoisotopic mass357.136505 Da
  • ChemSpider ID4603834

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[(2-Acetylphenyl)amino]-1-(4-phenoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-[(2-Acetylphenyl)amino]-1-(4-phenoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[(2-Acétylphényl)amino]-1-(4-phénoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-[(2-acetylphenyl)amino]-1-(4-phenoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-3-[(2-acetylphenyl)amino]-1-(4-phenoxyphenyl)prop-2-en-1-one
(E)-3-(2-acetylanilino)-1-(4-phenoxyphenyl)-2-propen-1-one
478064-87-8 [RN]
MFCD02187258 [MDL number]

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

ZINC01394709 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 520.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.6±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3200.16
    ACD/KOC (pH 5.5): 11235.61
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3200.16
    ACD/KOC (pH 7.4): 11235.61
    Polar Surface Area: 55 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 297.0±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-010  (Modified Grain method)
    Subcooled liquid VP: 3.57E-008 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):  0.1695
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.038 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 :   2.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -12.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6173
   Biowin2 (Non-Linear Model)     :   0.3032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1933  (months      )
   Biowin4 (Primary Survey Model) :   3.2613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0415
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2965
 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):  4.76E-006 Pa (3.57E-008 mm Hg)
  Log Koa (Koawin est  ): 17.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.63 
       Octanol/air (Koa) model:  4.8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2384 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  61.8344 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.131 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.076 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3678
      Log Koc:  3.566 

 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 = 2.534 (BCF = 341.6)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.536E+010  hours   (1.89E+009 days)
    Half-Life from Model Lake : 4.949E+011  hours   (2.062E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       3.01e-006       4.21         1000       
   Water     4.94            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  27.9            1.3e+004     0          
     Persistence Time: 3.92e+003 hr

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