ChemSpider 2D Image | {1-[(4-Chlorophenyl)sulfonyl]-4-piperidinyl}[4-(2-methoxyphenyl)-1-piperazinyl]methanone | C23H28ClN3O4S

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

  • Molecular FormulaC23H28ClN3O4S
  • Average mass478.004 Da
  • Monoisotopic mass477.148895 Da
  • ChemSpider ID1716004

More details:

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

{1-[(4-Chlorophenyl)sulfonyl]-4-piperidinyl}[4-(2-methoxyphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
{1-[(4-Chlorophényl)sulfonyl]-4-pipéridinyl}[4-(2-méthoxyphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
{1-[(4-Chlorphenyl)sulfonyl]-4-piperidinyl}[4-(2-methoxyphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [1-[(4-chlorophenyl)sulfonyl]-4-piperidinyl][4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
[1-(4-Chloro-benzenesulfonyl)-piperidin-4-yl]-[4-(2-methoxy-phenyl)-piperazin-1-yl]-methanone
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
{1-[(4-chlorophenyl)sulfonyl]piperidin-4-yl}[4-(2-methoxyphenyl)piperazin-1-yl]methanone
1-({1-[(4-chlorophenyl)sulfonyl]-4-piperidinyl}carbonyl)-4-(2-methoxyphenyl)piperazine
1-[1-(4-CHLOROBENZENESULFONYL)PIPERIDINE-4-CARBONYL]-4-(2-METHOXYPHENYL)PIPERAZINE
433698-13-6 [RN]

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

EU-0015431 [DBID]
MLS000112652 [DBID]
SMR000108563 [DBID]
ZINC02999113 [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: 668.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 358.0±34.3 °C
    Index of Refraction: 1.612
    Molar Refractivity: 125.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 317.95
    ACD/KOC (pH 5.5): 2150.54
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 318.58
    ACD/KOC (pH 7.4): 2154.77
    Polar Surface Area: 79 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 360.8±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-013  (Modified Grain method)
    Subcooled liquid VP: 4.92E-011 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):  1.099
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.097E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -14.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4744
   Biowin2 (Non-Linear Model)     :   0.0440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5691  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9873  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2303
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7946
 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):  6.56E-009 Pa (4.92E-011 mm Hg)
  Log Koa (Koawin est  ): 18.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  457 
       Octanol/air (Koa) model:  3.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.2123 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.576E+004
      Log Koc:  4.933 

 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 = 1.964 (BCF = 92.01)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.789E+013  hours   (1.162E+012 days)
    Half-Life from Model Lake : 3.042E+014  hours   (1.268E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       2.71e-006       1.24         1000       
   Water     4.91            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.477           3.89e+004    0          
     Persistence Time: 7.52e+003 hr

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