ChemSpider 2D Image | {1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}[4-(2-pyrimidinyl)-1-piperazinyl]methanone | C21H27N5O4S

{1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}[4-(2-pyrimidinyl)-1-piperazinyl]methanone

  • Molecular FormulaC21H27N5O4S
  • Average mass445.535 Da
  • Monoisotopic mass445.178375 Da
  • ChemSpider ID21370263

More details:






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

{1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}[4-(2-pyrimidinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
{1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}[4-(2-pyrimidinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
{1-[(4-Méthoxyphényl)sulfonyl]-4-pipéridinyl}[4-(2-pyrimidinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl][4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
[1-(4-Methoxy-benzenesulfonyl)-piperidin-4-yl]-(4-pyrimidin-2-yl-piperazin-1-yl)-methanone
[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
{1-[(4-methoxyphenyl)sulfonyl]piperidin-4-yl}[4-(pyrimidin-2-yl)piperazin-1-yl]methanone
951994-03-9 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 684.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.4±3.0 kJ/mol
    Flash Point: 368.0±34.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 116.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 16.29
    ACD/KOC (pH 5.5): 237.90
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.16
    ACD/KOC (pH 7.4): 308.96
    Polar Surface Area: 104 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 335.3±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) =  1.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  598.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  258.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.2E-013  (Modified Grain method)
        Subcooled liquid VP: 7.88E-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):  65.9
           log Kow used: 1.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  709.06 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.19E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.957E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.62  (KowWin est)
      Log Kaw used:  -14.313  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.933
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6722
       Biowin2 (Non-Linear Model)     :   0.3541
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8475  (months      )
       Biowin4 (Primary Survey Model) :   3.1995  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1481
       Biowin6 (MITI Non-Linear Model):   0.0018
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.2969
     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):  1.05E-008 Pa (7.88E-011 mm Hg)
      Log Koa (Koawin est  ): 15.933
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  286 
           Octanol/air (Koa) model:  2.1E+003 
       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 = 101.0329 E-12 cm3/molecule-sec
          Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.270 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    :  5622
          Log Koc:  3.750 
    
     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 = 0.546 (BCF = 3.519)
           log Kow used: 1.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.039E+013  hours   (4.327E+011 days)
        Half-Life from Model Lake : 1.133E+014  hours   (4.72E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.01  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.92  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       2.06e-005       2.54         1000       
       Water     31.9            1.44e+003    1000       
       Soil      68              2.88e+003    1000       
       Sediment  0.0884          1.3e+004     0          
         Persistence Time: 1.57e+003 hr
    
    
    
    
                        

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