ChemSpider 2D Image | {4-[(6-Chloro-2-naphthyl)sulfonyl]-1-piperazinyl}[1-(4-pyridinyl)-4-piperidinyl]methanone | C25H27ClN4O3S

{4-[(6-Chloro-2-naphthyl)sulfonyl]-1-piperazinyl}[1-(4-pyridinyl)-4-piperidinyl]methanone

  • Molecular FormulaC25H27ClN4O3S
  • Average mass499.025 Da
  • Monoisotopic mass498.149231 Da
  • ChemSpider ID393768

More details:






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

[4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone
{4-[(6-Chlor-2-naphthyl)sulfonyl]-1-piperazinyl}[1-(4-pyridinyl)-4-piperidinyl]methanon [German] [ACD/IUPAC Name]
{4-[(6-Chloro-2-naphthyl)sulfonyl]-1-piperazinyl}[1-(4-pyridinyl)-4-piperidinyl]methanone [ACD/IUPAC Name]
{4-[(6-Chloro-2-naphtyl)sulfonyl]-1-pipérazinyl}[1-(4-pyridinyl)-4-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[(6-chloro-2-naphthalenyl)sulfonyl]-1-piperazinyl][1-(4-pyridinyl)-4-piperidinyl]- [ACD/Index Name]
[4-(6-CHLORO-NAPHTHALENE-2-SULFONYL)-PIPERAZIN-1-YL]- (3,4,5,6-TETRAHYDRO-2H-[1,4']BIPYRIDINYL-4-YL)- METHANONE
1-(6-chloronaphthalene-2-sulfonyl)-4-{[1-(pyridin-4-yl)piperidin-4-yl]carbonyl}piperazine
1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[1-(pyridin-4-yl)piperidine-4-carbonyl]piperazine
C25H27clN4O3S
ZEN

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 733.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 397.3±35.7 °C
Index of Refraction: 1.660
Molar Refractivity: 134.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 8.25
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 9.01
Polar Surface Area: 82 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 364.1±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-015  (Modified Grain method)
    Subcooled liquid VP: 2.02E-012 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):  0.9695
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.693E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -17.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1779
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3666  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5056
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4428
 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):  2.69E-010 Pa (2.02E-012 mm Hg)
  Log Koa (Koawin est  ): 20.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+004 
       Octanol/air (Koa) model:  1.42E+008 
   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 = 108.2213 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 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    :  1.311E+006
      Log Koc:  6.117 

 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 = 1.892 (BCF = 77.96)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.32E+016  hours   (5.499E+014 days)
    Half-Life from Model Lake :  1.44E+017  hours   (5.999E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       1.69e-007       2.37         1000       
   Water     5.15            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.391           3.89e+004    0          
     Persistence Time: 7.37e+003 hr




                    

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