ChemSpider 2D Image | 2-(4-Chlorophenyl)-1-[4-(3-chlorophenyl)-1-piperazinyl]ethanone | C18H18Cl2N2O

2-(4-Chlorophenyl)-1-[4-(3-chlorophenyl)-1-piperazinyl]ethanone

  • Molecular FormulaC18H18Cl2N2O
  • Average mass349.254 Da
  • Monoisotopic mass348.079620 Da
  • ChemSpider ID1147781

More details:

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

2-(4-Chlorophenyl)-1-[4-(3-chlorophenyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(4-Chlorophényl)-1-[4-(3-chlorophényl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-1-[4-(3-chlorphenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(4-chlorophenyl)-1-[4-(3-chlorophenyl)-1-piperazinyl]- [ACD/Index Name]
1-(3-chlorophenyl)-4-[(4-chlorophenyl)acetyl]piperazine
2-(4-CHLOROPHENYL)-1-[4-(3-CHLOROPHENYL)PIPERAZIN-1-YL]ETHAN-1-ONE
2-(4-chlorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
2-(4-Chloro-phenyl)-1-[4-(3-chloro-phenyl)-piperazin-1-yl]-ethanone
2-(4-chlorophenyl)-1-[4-(3-chlorophenyl)piperazinyl]ethan-1-one
321532-81-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01218655 [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: 541.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.2±30.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1618.42
    ACD/KOC (pH 5.5): 6896.36
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1619.02
    ACD/KOC (pH 7.4): 6898.90
    Polar Surface Area: 24 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 268.6±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-009  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  1.532
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.064E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -10.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2760
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6303  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8621  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1838
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9765
 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):  5.09E-005 Pa (3.82E-007 mm Hg)
  Log Koa (Koawin est  ): 14.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0589 
       Octanol/air (Koa) model:  62.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.68 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.2555 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.806E+004
      Log Koc:  4.448 

 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 = 2.556 (BCF = 359.8)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.713E+008  hours   (2.797E+007 days)
    Half-Life from Model Lake : 7.323E+009  hours   (3.051E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       1.06e-005       1.7          1000       
   Water     3.83            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.99            3.89e+004    0          
     Persistence Time: 8.31e+003 hr

    Click to predict properties on the Chemicalize site


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