ChemSpider 2D Image | {4-[(3,5-Dimethyl-1-piperidinyl)sulfonyl]phenyl}(4-phenyl-1-piperazinyl)methanone | C24H31N3O3S

{4-[(3,5-Dimethyl-1-piperidinyl)sulfonyl]phenyl}(4-phenyl-1-piperazinyl)methanone

  • Molecular FormulaC24H31N3O3S
  • Average mass441.586 Da
  • Monoisotopic mass441.208618 Da
  • ChemSpider ID2271590

More details:

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

{4-[(3,5-Dimethyl-1-piperidinyl)sulfonyl]phenyl}(4-phenyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
{4-[(3,5-Dimethyl-1-piperidinyl)sulfonyl]phenyl}(4-phenyl-1-piperazinyl)methanone [ACD/IUPAC Name]
{4-[(3,5-Diméthyl-1-pipéridinyl)sulfonyl]phényl}(4-phényl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[(3,5-dimethyl-1-piperidinyl)sulfonyl]phenyl](4-phenyl-1-piperazinyl)- [ACD/Index Name]
(4-((3,5-dimethylpiperidin-1-yl)sulfonyl)phenyl)(4-phenylpiperazin-1-yl)methanone
[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone
[4-(3,5-dimethylpiperidino)sulfonylphenyl]-(4-phenylpiperazino)methanone
1-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzoyl}-4-phenylpiperazine
392323-73-8 [RN]

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

MLS000048623 [DBID]
SMR000060852 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 620.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 328.9±34.3 °C
    Index of Refraction: 1.592
    Molar Refractivity: 123.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 280.67
    ACD/KOC (pH 5.5): 1966.81
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 281.27
    ACD/KOC (pH 7.4): 1971.00
    Polar Surface Area: 69 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 365.1±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-013  (Modified Grain method)
    Subcooled liquid VP: 1.9E-010 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):  1.175
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.185E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -12.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.2700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9363  (months      )
   Biowin4 (Primary Survey Model) :   3.1329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3220
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3677
 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):  2.53E-008 Pa (1.9E-010 mm Hg)
  Log Koa (Koawin est  ): 16.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  118 
       Octanol/air (Koa) model:  6.03E+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 = 221.7089 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 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    :  7.808E+004
      Log Koc:  4.893 

 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 = 2.146 (BCF = 139.9)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.466E+011  hours   (1.027E+010 days)
    Half-Life from Model Lake :  2.69E+012  hours   (1.121E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000188        1.16         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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