ChemSpider 2D Image | N-[5-(1-Azepanylsulfonyl)-2-methoxyphenyl]-N-methylbenzenesulfonamide | C20H26N2O5S2

N-[5-(1-Azepanylsulfonyl)-2-methoxyphenyl]-N-methylbenzenesulfonamide

  • Molecular FormulaC20H26N2O5S2
  • Average mass438.561 Da
  • Monoisotopic mass438.128326 Da
  • ChemSpider ID2219988

More details:

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

Benzenesulfonamide, N-[5-[(hexahydro-1H-azepin-1-yl)sulfonyl]-2-methoxyphenyl]-N-methyl- [ACD/Index Name]
N-[5-(1-Azepanylsulfonyl)-2-methoxyphenyl]-N-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[5-(1-Azépanylsulfonyl)-2-méthoxyphényl]-N-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[5-(1-Azepanylsulfonyl)-2-methoxyphenyl]-N-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-[5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl]-N-methylbenzenesulfonamide
N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-N-methyl-benzenesulfonamide

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

AP-845/42710701 [DBID]
MLS000579858 [DBID]
SMR000199097 [DBID]
ZINC04199867 [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: 615.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 325.8±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 113.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.56
ACD/KOC (pH 5.5): 1150.38
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.56
ACD/KOC (pH 7.4): 1150.38
Polar Surface Area: 101 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 334.2±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-012  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  0.4863
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.566E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -8.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7988
   Biowin2 (Non-Linear Model)     :   0.6960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1939  (months      )
   Biowin4 (Primary Survey Model) :   3.2970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2124
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4104
 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):  4.56E-008 Pa (3.42E-010 mm Hg)
  Log Koa (Koawin est  ): 12.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.8 
       Octanol/air (Koa) model:  0.608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9365 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.279E+004
      Log Koc:  4.358 

 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 = 2.508 (BCF = 322.4)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.398E+006  hours   (3.499E+005 days)
    Half-Life from Model Lake : 9.161E+007  hours   (3.817E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.126           8.04         1000       
   Water     11.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  5.08            1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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