ChemSpider 2D Image | 1-[4-(3-Chlorophenyl)-1-piperazinyl]-2-phenoxyethanone | C18H19ClN2O2

1-[4-(3-Chlorophenyl)-1-piperazinyl]-2-phenoxyethanone

  • Molecular FormulaC18H19ClN2O2
  • Average mass330.809 Da
  • Monoisotopic mass330.113495 Da
  • ChemSpider ID664904

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

1-[4-(3-Chlorophenyl)-1-piperazinyl]-2-phenoxyethanone [ACD/IUPAC Name]
1-[4-(3-Chlorophényl)-1-pipérazinyl]-2-phénoxyéthanone [French] [ACD/IUPAC Name]
1-[4-(3-Chloro-phenyl)-piperazin-1-yl]-2-phenoxy-ethanone
1-[4-(3-Chlorphenyl)-1-piperazinyl]-2-phenoxyethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[4-(3-chlorophenyl)-1-piperazinyl]-2-phenoxy- [ACD/Index Name]
1-(3-chlorophenyl)-4-(phenoxyacetyl)piperazine
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenoxyethan-1-one
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenoxyethanone
1-[4-(3-chlorophenyl)piperazinyl]-2-phenoxyethan-1-one
1044-41-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02256261 [DBID]
ZINC00228252 [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: 537.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.0±30.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.23
    ACD/KOC (pH 5.5): 1616.47
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 213.29
    ACD/KOC (pH 7.4): 1616.88
    Polar Surface Area: 33 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 264.4±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 5.58E-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):  17.57
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.874E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -10.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6725
   Biowin2 (Non-Linear Model)     :   0.6924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9164  (months      )
   Biowin4 (Primary Survey Model) :   3.2045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1734
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1257
 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):  7.44E-005 Pa (5.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0403 
       Octanol/air (Koa) model:  9.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.593 
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.6610 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7267
      Log Koc:  3.861 

 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 = 1.701 (BCF = 50.19)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+009  hours   (5.327E+007 days)
    Half-Life from Model Lake : 1.395E+010  hours   (5.811E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       1.24e-005       1.47         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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