ChemSpider 2D Image | 2-(4-Chloro-3,5-dimethylphenoxy)-N-[4-(1-piperidinylsulfonyl)phenyl]acetamide | C21H25ClN2O4S

2-(4-Chloro-3,5-dimethylphenoxy)-N-[4-(1-piperidinylsulfonyl)phenyl]acetamide

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID876506

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

2-(4-Chlor-3,5-dimethylphenoxy)-N-[4-(1-piperidinylsulfonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-3,5-dimethylphenoxy)-N-[4-(1-piperidinylsulfonyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Chloro-3,5-diméthylphénoxy)-N-[4-(1-pipéridinylsulfonyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(1-piperidinylsulfonyl)phenyl]- [ACD/Index Name]
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(piperidin-1-ylsulfonyl)phenyl]acetamide
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(piperidine-1-sulfonyl)phenyl]acetamide
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(piperidylsulfonyl)phenyl]acetamide
587842-59-9 [RN]
AC1LKB3N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41876936 [DBID]
ZINC00676893 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.606
    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: 5.17
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1654.45
    ACD/KOC (pH 5.5): 7006.65
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1654.44
    ACD/KOC (pH 7.4): 7006.61
    Polar Surface Area: 84 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 330.8±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) =  5.68
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  606.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  262.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.27E-013  (Modified Grain method)
        Subcooled liquid VP: 5.03E-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):  0.02525
           log Kow used: 5.68 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.20297 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.65E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.892E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.68  (KowWin est)
      Log Kaw used:  -11.566  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.246
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8085
       Biowin2 (Non-Linear Model)     :   0.7073
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7649  (months      )
       Biowin4 (Primary Survey Model) :   3.1975  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0205
       Biowin6 (MITI Non-Linear Model):   0.0058
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8463
     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):  6.71E-009 Pa (5.03E-011 mm Hg)
      Log Koa (Koawin est  ): 17.246
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  447 
           Octanol/air (Koa) model:  4.33E+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 =  75.5966 E-12 cm3/molecule-sec
          Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.698 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    :  3.671E+004
          Log Koc:  4.565 
    
     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 = 3.676 (BCF = 4741)
           log Kow used: 5.68 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.84E+010  hours   (7.668E+008 days)
        Half-Life from Model Lake : 2.008E+011  hours   (8.365E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              90.17  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.41  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       0.0054          3.4          1000       
       Water     3.47            1.44e+003    1000       
       Soil      55.1            2.88e+003    1000       
       Sediment  41.4            1.3e+004     0          
         Persistence Time: 4.42e+003 hr
    
    
    
    
                        

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