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]
(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
3-(4-BENZOYLPIPERAZIN-1-YLSULFONYL)ANILINE
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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

    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
    
    
    
    
                        

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