ChemSpider 2D Image | 1-[(2,5-Dichlorophenyl)sulfonyl]-N-[2-(4-methoxyphenyl)ethyl]-3-piperidinecarboxamide | C21H24Cl2N2O4S

1-[(2,5-Dichlorophenyl)sulfonyl]-N-[2-(4-methoxyphenyl)ethyl]-3-piperidinecarboxamide

  • Molecular FormulaC21H24Cl2N2O4S
  • Average mass471.397 Da
  • Monoisotopic mass470.083374 Da
  • ChemSpider ID2261104

More details:

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

1-[(2,5-Dichlorophenyl)sulfonyl]-N-[2-(4-methoxyphenyl)ethyl]-3-piperidinecarboxamide [ACD/IUPAC Name]
1-[(2,5-Dichlorophényl)sulfonyl]-N-[2-(4-méthoxyphényl)éthyl]-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-[(2,5-Dichlorphenyl)sulfonyl]-N-[2-(4-methoxyphenyl)ethyl]-3-piperidincarboxamid [German] [ACD/IUPAC Name]
3-Piperidinecarboxamide, 1-[(2,5-dichlorophenyl)sulfonyl]-N-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]

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: 1.595
Molar Refractivity: 118.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2866.49
ACD/KOC (pH 5.5): 10384.04
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2866.49
ACD/KOC (pH 7.4): 10384.05
Polar Surface Area: 84 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 350.0±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-014  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  0.2002
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -13.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5550
   Biowin2 (Non-Linear Model)     :   0.0998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5571  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2131
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6423
 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):  2.67E-009 Pa (2E-011 mm Hg)
  Log Koa (Koawin est  ): 17.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  5.77E+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 =  91.1279 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 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    :  3.189E+005
      Log Koc:  5.504 

 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 = 2.669 (BCF = 466.3)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.21E+011  hours   (2.171E+010 days)
    Half-Life from Model Lake : 5.683E+012  hours   (2.368E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.000326        2.82         1000       
   Water     3.73            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  4.13            3.89e+004    0          
     Persistence Time: 8.36e+003 hr

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