ChemSpider 2D Image | N-[2-(1-Azepanyl)-2-oxoethyl]-N-(4-chlorophenyl)-4-methoxybenzenesulfonamide | C21H25ClN2O4S

N-[2-(1-Azepanyl)-2-oxoethyl]-N-(4-chlorophenyl)-4-methoxybenzenesulfonamide

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID1100307

More details:

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

Benzenesulfonamide, N-(4-chlorophenyl)-N-[2-(hexahydro-1H-azepin-1-yl)-2-oxoethyl]-4-methoxy- [ACD/Index Name]
N-[2-(1-Azepanyl)-2-oxoethyl]-N-(4-chlorophenyl)-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-[2-(1-Azépanyl)-2-oxoéthyl]-N-(4-chlorophényl)-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-[2-(1-Azepanyl)-2-oxoethyl]-N-(4-chlorphenyl)-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-chlorophenyl)-4-methoxybenzenesulfonamide
N-(2-Azepan-1-yl-2-oxo-ethyl)-N-(4-chloro-phenyl)-4-methoxy-benzenesulfonamide
N-[2-(1-azepanyl)-2-oxoethyl]-N-(4-chlorophenyl)-4-methoxybenzenesulfonamide (non-preferred name)
N-[2-(AZEPAN-1-YL)-2-OXOETHYL]-N-(4-CHLOROPHENYL)-4-METHOXYBENZENE-1-SULFONAMIDE

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

AN-988/40889441 [DBID]
ZINC01139668 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 620.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.3±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: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 715.99
ACD/KOC (pH 5.5): 3847.20
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 715.99
ACD/KOC (pH 7.4): 3847.21
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)         :   0.6992
   Biowin2 (Non-Linear Model)     :   0.4324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9146  (months      )
   Biowin4 (Primary Survey Model) :   3.3345  (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): -1.4932
 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 =  45.6395 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.812 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    :  3.291E+004
      Log Koc:  4.517 

 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          5.63         1000       
   Water     8.71            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  7.48            1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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