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

More details:






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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