ChemSpider 2D Image | N-[4-(1-Azepanylsulfonyl)phenyl]-2-(phenylsulfanyl)propanamide | C21H26N2O3S2

N-[4-(1-Azepanylsulfonyl)phenyl]-2-(phenylsulfanyl)propanamide

  • Molecular FormulaC21H26N2O3S2
  • Average mass418.573 Da
  • Monoisotopic mass418.138489 Da
  • ChemSpider ID2227239

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

N-[4-(1-Azepanylsulfonyl)phenyl]-2-(phenylsulfanyl)propanamid [German] [ACD/IUPAC Name]
N-[4-(1-Azepanylsulfonyl)phenyl]-2-(phenylsulfanyl)propanamide [ACD/IUPAC Name]
N-[4-(1-Azépanylsulfonyl)phényl]-2-(phénylsulfanyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[4-[(hexahydro-1H-azepin-1-yl)sulfonyl]phenyl]-2-(phenylthio)- [ACD/Index Name]
(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-phenylsulfanylpropanamide
701282-84-0 [RN]
AC1MG2C1
AGN-PC-0JZ116
AKOS000380267
AKOS016864616
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/42496454 [DBID]
ZINC00640259 [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: 1.635
    Molar Refractivity: 115.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1118.43
    ACD/KOC (pH 5.5): 5294.10
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1118.42
    ACD/KOC (pH 7.4): 5294.09
    Polar Surface Area: 100 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 59.7±5.0 dyne/cm
    Molar Volume: 322.6±5.0 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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-013  (Modified Grain method)
    Subcooled liquid VP: 6.18E-011 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):  0.158
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.682E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -12.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8865
   Biowin2 (Non-Linear Model)     :   0.8257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2420  (months      )
   Biowin4 (Primary Survey Model) :   3.4542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2644
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3380
 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):  8.24E-009 Pa (6.18E-011 mm Hg)
  Log Koa (Koawin est  ): 17.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  364 
       Octanol/air (Koa) model:  5.04E+004 
   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 =  54.1250 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.371 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    :  1.112E+005
      Log Koc:  5.046 

 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 = 3.061 (BCF = 1152)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.325E+011  hours   (5.521E+009 days)
    Half-Life from Model Lake : 1.445E+012  hours   (6.023E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.000932        4.74         1000       
   Water     6.63            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

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