ChemSpider 2D Image | (E)-1-(4-Aminophenyl)-3-(2-chlorophenyl)-2-propen-1-one | C15H12ClNO

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

  • Molecular FormulaC15H12ClNO
  • Average mass257.715 Da
  • Monoisotopic mass257.060730 Da
  • ChemSpider ID12798918

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Aminophenyl)-3-(2-chlorophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Aminophényl)-3-(2-chlorophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(4-Aminophenyl)-3-(2-chlorophenyl)prop-2-en-1-one
(2E)-1-(4-Aminophenyl)-3-(2-chlorphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(E)-1-(4-Aminophenyl)-3-(2-chlorophenyl)-2-propen-1-one
2-Propen-1-one, 1-(4-aminophenyl)-3-(2-chlorophenyl)-, (2E)- [ACD/Index Name]
952578-22-2 [RN]
(E)-1-(4-aminophenyl)-3-(2-chlorophenyl)prop-2-en-1-one

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

MFCD09559383 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 454.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.7±28.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 76.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 200.79
    ACD/KOC (pH 5.5): 1548.38
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 200.83
    ACD/KOC (pH 7.4): 1548.69
    Polar Surface Area: 43 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 204.1±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-007  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  27.55
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.455 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.884E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2155
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2656  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1800  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0102
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1464
 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):  0.00164 Pa (1.23E-005 mm Hg)
  Log Koa (Koawin est  ): 11.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.062 
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.1591 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 121.8191 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.077 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.054 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): 0.0948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1607
      Log Koc:  3.206 

 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 = 1.066 (BCF = 11.65)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+007  hours   (6.452E+005 days)
    Half-Life from Model Lake : 1.689E+008  hours   (7.038E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.000485        1.99         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.661           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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