ChemSpider 2D Image | [4-(Benzylsulfonyl)-1-piperazinyl](4-pyridinyl)methanone | C17H19N3O3S

[4-(Benzylsulfonyl)-1-piperazinyl](4-pyridinyl)methanone

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID673756

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

(4-Phenylmethanesulfonyl-piperazin-1-yl)-pyridin-4-yl-methanone
[4-(Benzylsulfonyl)-1-piperazinyl](4-pyridinyl)methanon [German] [ACD/IUPAC Name]
[4-(Benzylsulfonyl)-1-piperazinyl](4-pyridinyl)methanone [ACD/IUPAC Name]
[4-(Benzylsulfonyl)-1-pipérazinyl](4-pyridinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[(phenylmethyl)sulfonyl]-1-piperazinyl]-4-pyridinyl- [ACD/Index Name]
(4-benzylsulfonylpiperazin-1-yl)-pyridin-4-ylmethanone
[4-(benzylsulfonyl)piperazin-1-yl](pyridin-4-yl)methanone
1-(benzylsulfonyl)-4-isonicotinoylpiperazine
1-PHENYLMETHANESULFONYL-4-(PYRIDINE-4-CARBONYL)PIPERAZINE
4-[benzylsulfonyl]piperazinyl 4-pyridyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03152893 [DBID]
ZINC00252399 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 566.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.7±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 91.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 3.31
    ACD/KOC (pH 5.5): 79.78
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.62
    ACD/KOC (pH 7.4): 87.42
    Polar Surface Area: 79 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 67.3±5.0 dyne/cm
    Molar Volume: 251.9±5.0 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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-010  (Modified Grain method)
    Subcooled liquid VP: 2.09E-008 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):  3022
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.993E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -14.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7668
   Biowin2 (Non-Linear Model)     :   0.7223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1895  (months      )
   Biowin4 (Primary Survey Model) :   3.5410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1252
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2188
 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):  2.79E-006 Pa (2.09E-008 mm Hg)
  Log Koa (Koawin est  ): 14.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2559 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.491E+004
      Log Koc:  4.174 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+013  hours   (4.966E+011 days)
    Half-Life from Model Lake :   1.3E+014  hours   (5.417E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.33e-008       4.41         1000       
   Water     47.7            1.44e+003    1000       
   Soil      52.2            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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