ChemSpider 2D Image | {4-[(4-Methoxyphenyl)sulfonyl]-1-piperazinyl}(3-pyridinyl)methanone | C17H19N3O4S

{4-[(4-Methoxyphenyl)sulfonyl]-1-piperazinyl}(3-pyridinyl)methanone

  • Molecular FormulaC17H19N3O4S
  • Average mass361.415 Da
  • Monoisotopic mass361.109619 Da
  • ChemSpider ID974390

More details:






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

[4-(4-Methoxy-benzenesulfonyl)-piperazin-1-yl]-pyridin-3-yl-methanone
{4-[(4-Methoxyphenyl)sulfonyl]-1-piperazinyl}(3-pyridinyl)methanon [German] [ACD/IUPAC Name]
{4-[(4-Methoxyphenyl)sulfonyl]-1-piperazinyl}(3-pyridinyl)methanone [ACD/IUPAC Name]
{4-[(4-Méthoxyphényl)sulfonyl]-1-pipérazinyl}(3-pyridinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl]-3-pyridinyl- [ACD/Index Name]
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone
{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}(pyridin-3-yl)methanone
1-(4-METHOXYBENZENESULFONYL)-4-(PYRIDINE-3-CARBONYL)PIPERAZINE
1-[(4-methoxyphenyl)sulfonyl]-4-(3-pyridinylcarbonyl)piperazine
333756-24-4 [RN]
More...

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

BAS 03049946 [DBID]
BIM-0019249.P001 [DBID]
CBMicro_019451 [DBID]
ZINC00893012 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.6±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 93.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.75
ACD/KOC (pH 5.5): 104.77
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.97
ACD/KOC (pH 7.4): 109.68
Polar Surface Area: 88 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 270.1±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-011  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  169.7
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8185.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -15.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7630
   Biowin2 (Non-Linear Model)     :   0.7646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0740  (months      )
   Biowin4 (Primary Survey Model) :   3.5901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0703
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2358
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5527 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5947
      Log Koc:  3.774 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.306E+013  hours   (3.461E+012 days)
    Half-Life from Model Lake : 9.062E+014  hours   (3.776E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       1.93e-008       4.98         1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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