ChemSpider 2D Image | N-[2-(1-Azepanyl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)benzenesulfonamide | C21H25ClN2O4S

N-[2-(1-Azepanyl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)benzenesulfonamide

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID865458

More details:






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

Benzenesulfonamide, N-(3-chloro-4-methoxyphenyl)-N-[2-(hexahydro-1H-azepin-1-yl)-2-oxoethyl]- [ACD/Index Name]
N-(2-Azepan-1-yl-2-oxo-ethyl)-N-(3-chloro-4-methoxy-phenyl)-benzenesulfonamide
N-[2-(1-Azepanyl)-2-oxoethyl]-N-(3-chlor-4-methoxyphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-[2-(1-Azepanyl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)benzenesulfonamide [ACD/IUPAC Name]
N-[2-(1-Azépanyl)-2-oxoéthyl]-N-(3-chloro-4-méthoxyphényl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)benzenesulfonamide
333749-15-8 [RN]
AC1LJJ08
AGN-PC-0JZ70X
AKOS000386077
More...

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

AH-487/15582719 [DBID]
BAS 02971171 [DBID]
EU-0046033 [DBID]
ZINC00656757 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 634.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.4±34.3 °C
    Index of Refraction: 1.600
    Molar Refractivity: 114.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 168.25
    ACD/KOC (pH 5.5): 1364.43
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 168.25
    ACD/KOC (pH 7.4): 1364.44
    Polar Surface Area: 75 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 334.5±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) =  4.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  563.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  242.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.89E-012  (Modified Grain method)
        Subcooled liquid VP: 6.51E-010 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):  0.2912
           log Kow used: 4.44 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.50821 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.19E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.706E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.44  (KowWin est)
      Log Kaw used:  -9.766  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.206
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8273
       Biowin2 (Non-Linear Model)     :   0.8216
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9366  (months      )
       Biowin4 (Primary Survey Model) :   3.3394  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0258
       Biowin6 (MITI Non-Linear Model):   0.0051
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2750
     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):  8.68E-008 Pa (6.51E-010 mm Hg)
      Log Koa (Koawin est  ): 14.206
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  34.6 
           Octanol/air (Koa) model:  39.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  45.3891 E-12 cm3/molecule-sec
          Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.828 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.359E+004
          Log Koc:  4.526 
    
     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 = 2.718 (BCF = 522.7)
           log Kow used: 4.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.921E+008  hours   (1.217E+007 days)
        Half-Life from Model Lake : 3.186E+009  hours   (1.328E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              52.84  percent
        Total biodegradation:        0.50  percent
        Total sludge adsorption:    52.34  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       0.0293          5.66         1000       
       Water     8.71            1.44e+003    1000       
       Soil      83.8            2.88e+003    1000       
       Sediment  7.47            1.3e+004     0          
         Persistence Time: 2.67e+003 hr
    
    
    
    
                        

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