ChemSpider 2D Image | N-[4-(1-Azepanylsulfonyl)phenyl]-2-methoxybenzamide | C20H24N2O4S

N-[4-(1-Azepanylsulfonyl)phenyl]-2-methoxybenzamide

  • Molecular FormulaC20H24N2O4S
  • Average mass388.481 Da
  • Monoisotopic mass388.145691 Da
  • ChemSpider ID1031810

More details:

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

Benzamide, N-[4-[(hexahydro-1H-azepin-1-yl)sulfonyl]phenyl]-2-methoxy- [ACD/Index Name]
N-[4-(1-Azepanylsulfonyl)phenyl]-2-methoxybenzamid [German] [ACD/IUPAC Name]
N-[4-(1-Azepanylsulfonyl)phenyl]-2-methoxybenzamide [ACD/IUPAC Name]
N-[4-(1-Azépanylsulfonyl)phényl]-2-méthoxybenzamide [French] [ACD/IUPAC Name]
708220-36-4 [RN]
AC1LNS85
AGN-PC-0K29PS
AKOS000381410
ARONIS008169
LYCWOCLFWHYOIN-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42294904 [DBID]
ZINC01003753 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.601
    Molar Refractivity: 104.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 199.63
    ACD/KOC (pH 5.5): 1542.12
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 199.63
    ACD/KOC (pH 7.4): 1542.11
    Polar Surface Area: 84 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 305.4±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-012  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  0.6464
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.541E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -11.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9047
   Biowin2 (Non-Linear Model)     :   0.9192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2283  (months      )
   Biowin4 (Primary Survey Model) :   3.5698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0628
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1169
 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):  3.87E-008 Pa (2.9E-010 mm Hg)
  Log Koa (Koawin est  ): 16.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.6 
       Octanol/air (Koa) model:  3.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1073 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.562 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    :  5990
      Log Koc:  3.777 

 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 = 2.678 (BCF = 476.6)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.086E+010  hours   (1.286E+009 days)
    Half-Life from Model Lake : 3.366E+011  hours   (1.403E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.000851        5.12         1000       
   Water     7.93            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.05            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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