ChemSpider 2D Image | 4-Chloro-N-[4-(4-pyridinylmethyl)phenyl]benzenesulfonamide | C18H15ClN2O2S

4-Chloro-N-[4-(4-pyridinylmethyl)phenyl]benzenesulfonamide

  • Molecular FormulaC18H15ClN2O2S
  • Average mass358.842 Da
  • Monoisotopic mass358.054260 Da
  • ChemSpider ID850419

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

4-Chlor-N-[4-(4-pyridinylmethyl)phenyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-(4-pyridin-4-ylmethyl-phenyl)-benzenesulfonamide
4-Chloro-N-[4-(4-pyridinylmethyl)phenyl]benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-[4-(4-pyridinylméthyl)phényl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-chloro-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide
Benzenesulfonamide, 4-chloro-N-[4-(4-pyridinylmethyl)phenyl]- [ACD/Index Name]
[(4-chlorophenyl)sulfonyl][4-(4-pyridylmethyl)phenyl]amine
282104-97-6 [RN]
4-chloro-N-[4-(pyridin-4-ylmethyl)phenyl]benzene-1-sulfonamide
4-chloro-N-{4-[(pyridin-4-yl)methyl]phenyl}benzene-1-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/11554719 [DBID]
BAS 01848445 [DBID]
ZINC00626274 [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: 530.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.6±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 95.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 183.79
    ACD/KOC (pH 5.5): 1091.91
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 378.87
    ACD/KOC (pH 7.4): 2250.96
    Polar Surface Area: 67 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 263.1±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-010  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  21.35
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.112E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -9.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2944
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9106  (months      )
   Biowin4 (Primary Survey Model) :   3.0774  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3398
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1921
 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):  5.07E-006 Pa (3.8E-008 mm Hg)
  Log Koa (Koawin est  ): 13.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  6.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.1175 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.19E+005
      Log Koc:  5.075 

 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 = 2.644 (BCF = 440.8)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.518E+007  hours   (2.299E+006 days)
    Half-Life from Model Lake :  6.02E+008  hours   (2.508E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.00293         4.74         1000       
   Water     8.1             1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.5             1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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