ChemSpider 2D Image | 1-[4-(4-Chloro-2-nitrophenyl)-1-piperazinyl]-2-(2,4-dichlorophenoxy)ethanone | C18H16Cl3N3O4

1-[4-(4-Chloro-2-nitrophenyl)-1-piperazinyl]-2-(2,4-dichlorophenoxy)ethanone

  • Molecular FormulaC18H16Cl3N3O4
  • Average mass444.696 Da
  • Monoisotopic mass443.020630 Da
  • ChemSpider ID2250313

More details:

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

1-[4-(4-Chlor-2-nitrophenyl)-1-piperazinyl]-2-(2,4-dichlorphenoxy)ethanon [German] [ACD/IUPAC Name]
1-[4-(4-Chloro-2-nitrophenyl)-1-piperazinyl]-2-(2,4-dichlorophenoxy)ethanone [ACD/IUPAC Name]
1-[4-(4-Chloro-2-nitrophényl)-1-pipérazinyl]-2-(2,4-dichlorophénoxy)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-(4-chloro-2-nitrophenyl)-1-piperazinyl]-2-(2,4-dichlorophenoxy)- [ACD/Index Name]
1-(4-chloro-2-nitrophenyl)-4-[(2,4-dichlorophenoxy)acetyl]piperazine
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
1-[4-(4-Chloro-2-nitro-phenyl)-piperazin-1-yl]-2-(2,4-dichloro-phenoxy)-ethanone
832682-85-6 [RN]
piperazine, 1-(4-chloro-2-nitrophenyl)-4-[(2,4-dichlorophenoxy)acetyl]-

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 633.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.0±31.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 106.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4140.16
    ACD/KOC (pH 5.5): 13509.97
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4140.19
    ACD/KOC (pH 7.4): 13510.04
    Polar Surface Area: 79 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 300.1±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-011  (Modified Grain method)
    Subcooled liquid VP: 2.5E-009 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):  0.1618
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.425E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -11.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1797
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0599  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5963  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3653
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0762
 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):  3.33E-007 Pa (2.5E-009 mm Hg)
  Log Koa (Koawin est  ): 16.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9 
       Octanol/air (Koa) model:  2.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2424 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.291E+004
      Log Koc:  4.360 

 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 = 2.553 (BCF = 357.1)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.126E+010  hours   (1.302E+009 days)
    Half-Life from Model Lake :  3.41E+011  hours   (1.421E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       3.52e-005       4.49         1000       
   Water     3.84            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.92            3.89e+004    0          
     Persistence Time: 8.3e+003 hr

    Click to predict properties on the Chemicalize site


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