ChemSpider 2D Image | (2E)-3-(3,4-Dichlorophenyl)-1-[4-(2-methoxyphenyl)-1-piperazinyl]-2-propen-1-one | C20H20Cl2N2O2

(2E)-3-(3,4-Dichlorophenyl)-1-[4-(2-methoxyphenyl)-1-piperazinyl]-2-propen-1-one

  • Molecular FormulaC20H20Cl2N2O2
  • Average mass391.291 Da
  • Monoisotopic mass390.090179 Da
  • ChemSpider ID1082617

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Dichlorophenyl)-1-[4-(2-methoxyphenyl)-1-piperazinyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(3,4-Dichlorophényl)-1-[4-(2-méthoxyphényl)-1-pipérazinyl]-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(3,4-Dichlorphenyl)-1-[4-(2-methoxyphenyl)-1-piperazinyl]-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 3-(3,4-dichlorophenyl)-1-[4-(2-methoxyphenyl)-1-piperazinyl]-, (2E)- [ACD/Index Name]
(2E)-3-(3,4-dichlorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
(2E)-3-(3,4-dichlorophenyl)-1-[4-(2-methoxyphenyl)piperazinyl]prop-2-en-1-one
(E)-3-(3,4-dichlorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
1-[3-(3,4-dichlorophenyl)acryloyl]-4-(2-methoxyphenyl)piperazine
2-{4-[3-(3,4-dichlorophenyl)acryloyl]-1-piperazinyl}phenyl methyl ether
3-(3,4-Dichloro-phenyl)-1-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01112925 [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: 598.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 315.9±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 106.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1078.61
    ACD/KOC (pH 5.5): 5156.66
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1079.96
    ACD/KOC (pH 7.4): 5163.10
    Polar Surface Area: 33 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 300.8±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-010  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  0.4205
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3256 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.485E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -11.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3332
   Biowin2 (Non-Linear Model)     :   0.0206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5541  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9471  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0534
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8079
 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):  5.43E-006 Pa (4.07E-008 mm Hg)
  Log Koa (Koawin est  ): 16.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.553 
       Octanol/air (Koa) model:  8.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.5055 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 196.1655 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.663 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.654 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): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.838E+004
      Log Koc:  4.584 

 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 = 2.831 (BCF = 677.5)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.122E+010  hours   (1.717E+009 days)
    Half-Life from Model Lake : 4.496E+011  hours   (1.873E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       1.37e-006       1.26         1000       
   Water     3.48            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  6.57            3.89e+004    0          
     Persistence Time: 8.7e+003 hr

    Click to predict properties on the Chemicalize site


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