ChemSpider 2D Image | (2-Chlorophenyl){4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methanone | C23H28ClN3O2

(2-Chlorophenyl){4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methanone

  • Molecular FormulaC23H28ClN3O2
  • Average mass413.940 Da
  • Monoisotopic mass413.187012 Da
  • ChemSpider ID1255655

More details:

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

(2-Chlorophenyl){4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methanone [ACD/IUPAC Name]
(2-Chlorophényl){4-[4-(2-méthoxyphényl)-1-pipérazinyl]-1-pipéridinyl}méthanone [French] [ACD/IUPAC Name]
(2-Chlorphenyl){4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methanon [German] [ACD/IUPAC Name]
Methanone, (2-chlorophenyl)[4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl]- [ACD/Index Name]
(2-chlorophenyl)-[4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
(2-chlorophenyl){4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methanone
(2-Chloro-phenyl)-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-piperidin-1-yl}-methanone
1-[1-(2-chlorobenzoyl)-4-piperidinyl]-4-(2-methoxyphenyl)piperazine
1-[1-(2-CHLOROBENZOYL)PIPERIDIN-4-YL]-4-(2-METHOXYPHENYL)PIPERAZINE
488803-73-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 579.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.5±30.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 115.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 12.36
    ACD/KOC (pH 5.5): 64.71
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 399.48
    ACD/KOC (pH 7.4): 2092.13
    Polar Surface Area: 36 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 336.9±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-011  (Modified Grain method)
    Subcooled liquid VP: 6.55E-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):  1.863
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.412E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -14.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2996
   Biowin2 (Non-Linear Model)     :   0.0122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4559  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7917  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1246
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8694
 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):  8.73E-007 Pa (6.55E-009 mm Hg)
  Log Koa (Koawin est  ): 17.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44 
       Octanol/air (Koa) model:  1.68E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.1292 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.362 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.653E+004
      Log Koc:  4.668 

 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 = 2.121 (BCF = 132.2)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.308E+012  hours   (3.045E+011 days)
    Half-Life from Model Lake : 7.972E+013  hours   (3.322E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       5.75e-008       0.879        1000       
   Water     4.49            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.763           3.89e+004    0          
     Persistence Time: 7.79e+003 hr

    Click to predict properties on the Chemicalize site


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