ChemSpider 2D Image | N-[4-(1-Azepanylsulfonyl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide | C21H25ClN2O4S

N-[4-(1-Azepanylsulfonyl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID876497

More details:

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

Acetamide, 2-(4-chloro-3-methylphenoxy)-N-[4-[(hexahydro-1H-azepin-1-yl)sulfonyl]phenyl]- [ACD/Index Name]
N-[4-(1-Azepanylsulfonyl)phenyl]-2-(4-chlor-3-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(1-Azepanylsulfonyl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide [ACD/IUPAC Name]
N-[4-(1-Azépanylsulfonyl)phényl]-2-(4-chloro-3-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
650614-60-1 [RN]
BTEFNEALWMDTLI-UHFFFAOYSA-N
MFCD03531834
N-[4-(azaperhydroepinylsulfonyl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
N-[4-(Azepane-1-sulfonyl)-phenyl]-2-(4-chloro-3-methyl-phenoxy)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41876862 [DBID]
ZINC00676879 [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: 1.603
    Molar Refractivity: 114.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1178.63
    ACD/KOC (pH 5.5): 5496.57
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1178.62
    ACD/KOC (pH 7.4): 5496.53
    Polar Surface Area: 84 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 332.2±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-013  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  0.0282
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.406E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -11.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7538
   Biowin2 (Non-Linear Model)     :   0.5757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8398  (months      )
   Biowin4 (Primary Survey Model) :   3.2660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0070
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6899
 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):  6.29E-009 Pa (4.72E-011 mm Hg)
  Log Koa (Koawin est  ): 17.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  477 
       Octanol/air (Koa) model:  3.2E+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 =  50.4747 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.543 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    :  4.096E+004
      Log Koc:  4.612 

 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 = 3.633 (BCF = 4291)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+010  hours   (6.374E+008 days)
    Half-Life from Model Lake : 1.669E+011  hours   (6.954E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.00712         5.09         1000       
   Water     3.65            1.44e+003    1000       
   Soil      56.5            2.88e+003    1000       
   Sediment  39.8            1.3e+004     0          
     Persistence Time: 4.35e+003 hr

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