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ChemSpider 2D Image | {4-[(3-Aminophenyl)sulfonyl]-1-piperazinyl}(phenyl)methanone | C17H19N3O3S

{4-[(3-Aminophenyl)sulfonyl]-1-piperazinyl}(phenyl)methanone

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID2244236

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

{4-[(3-Aminophenyl)sulfonyl]-1-piperazinyl}(phenyl)methanon [German] [ACD/IUPAC Name]
{4-[(3-Aminophenyl)sulfonyl]-1-piperazinyl}(phenyl)methanone [ACD/IUPAC Name]
{4-[(3-Aminophényl)sulfonyl]-1-pipérazinyl}(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[(3-aminophenyl)sulfonyl]-1-piperazinyl]phenyl- [ACD/Index Name]
(3-[(4-Benzoylpiperazin-1-yl)sulfonyl]phenyl)amine
(4-((3-Aminophenyl)sulfonyl)piperazin-1-yl)(phenyl)methanone
[4-(3-Amino-benzenesulfonyl)-piperazin-1-yl]-phenyl-methanone
[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
{3-[(4-benzoylpiperazin-1-yl)sulfonyl]phenyl}amine
{4-[(3-aminophenyl)sulfonyl]piperazin-1-yl}(phenyl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3437/0145904 [DBID]
ZINC04622987 [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: 590.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.6±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 92.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 2.82
    ACD/KOC (pH 5.5): 72.90
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 2.84
    ACD/KOC (pH 7.4): 73.44
    Polar Surface Area: 92 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 255.1±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-011  (Modified Grain method)
    Subcooled liquid VP: 4.69E-009 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):  2977
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1071.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.901E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -14.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6876
   Biowin2 (Non-Linear Model)     :   0.6653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1937
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1304
 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):  6.25E-007 Pa (4.69E-009 mm Hg)
  Log Koa (Koawin est  ): 15.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8 
       Octanol/air (Koa) model:  247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5803 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2261
      Log Koc:  3.354 

 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: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.784E+013  hours   (7.433E+011 days)
    Half-Life from Model Lake : 1.946E+014  hours   (8.108E+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       2.38e-007       3.64         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr

    Click to predict properties on the Chemicalize site


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