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ChemSpider 2D Image | (2E)-1-(3-Aminophenyl)-3-(3,4-dichlorophenyl)-2-propen-1-one | C15H11Cl2NO

(2E)-1-(3-Aminophenyl)-3-(3,4-dichlorophenyl)-2-propen-1-one

  • Molecular FormulaC15H11Cl2NO
  • Average mass292.160 Da
  • Monoisotopic mass291.021759 Da
  • ChemSpider ID4810447

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(3-Aminophenyl)-3-(3,4-dichlorophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(3-Aminophényl)-3-(3,4-dichlorophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(3-Aminophenyl)-3-(3,4-dichlorphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 1-(3-aminophenyl)-3-(3,4-dichlorophenyl)-, (2E)- [ACD/Index Name]
(2E)-1-(3-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
(E)-1-(3-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
1-(3-Amino-phenyl)-3-(3,4-dichloro-phenyl)-propenone
352217-31-3 [RN]

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

ZINC05331315 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 494.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.6±28.7 °C
    Index of Refraction: 1.675
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 713.27
    ACD/KOC (pH 5.5): 3831.63
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 716.58
    ACD/KOC (pH 7.4): 3849.39
    Polar Surface Area: 43 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 216.0±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-007  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  4.937
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.159 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 :   4.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.620E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -8.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0167
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9829  (months      )
   Biowin4 (Primary Survey Model) :   2.9649  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1148
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4532
 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):  0.000576 Pa (4.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00521 
       Octanol/air (Koa) model:  1.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4898 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.1498 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.960 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.883 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): 0.226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2602
      Log Koc:  3.415 

 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 = 1.563 (BCF = 36.54)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.229E+007  hours   (9.287E+005 days)
    Half-Life from Model Lake : 2.431E+008  hours   (1.013E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.000256        3.41         1000       
   Water     8.47            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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