ChemSpider 2D Image | N-(2-Chlorophenyl)-4-methoxy-3-(1-piperidinylsulfonyl)benzamide | C19H21ClN2O4S

N-(2-Chlorophenyl)-4-methoxy-3-(1-piperidinylsulfonyl)benzamide

  • Molecular FormulaC19H21ClN2O4S
  • Average mass408.899 Da
  • Monoisotopic mass408.091064 Da
  • ChemSpider ID12828727

More details:

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

Benzamide, N-(2-chlorophenyl)-4-methoxy-3-(1-piperidinylsulfonyl)- [ACD/Index Name]
N-(2-Chlorophenyl)-4-methoxy-3-(1-piperidinylsulfonyl)benzamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-4-méthoxy-3-(1-pipéridinylsulfonyl)benzamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-4-methoxy-3-(1-piperidinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
N-(2-chlorophenyl)-4-methoxy-3-(piperidin-1-ylsulfonyl)benzamide
N-(2-Chloro-phenyl)-4-methoxy-3-(piperidine-1-sulfonyl)-benzamide
N-(2-CHLOROPHENYL)-4-METHOXY-3-(PIPERIDINE-1-SULFONYL)BENZAMIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 104.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 255.85
ACD/KOC (pH 5.5): 1841.78
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.84
ACD/KOC (pH 7.4): 1841.73
Polar Surface Area: 84 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 299.6±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-013  (Modified Grain method)
    Subcooled liquid VP: 2.03E-010 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):  4.286
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.737E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -12.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7125
   Biowin2 (Non-Linear Model)     :   0.5316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9766  (months      )
   Biowin4 (Primary Survey Model) :   3.3750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0197
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3037
 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):  2.71E-008 Pa (2.03E-010 mm Hg)
  Log Koa (Koawin est  ): 15.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  111 
       Octanol/air (Koa) model:  547 
   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 =  34.2531 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.747 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    :  5369
      Log Koc:  3.730 

 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 = 1.823 (BCF = 66.6)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.665E+010  hours   (2.36E+009 days)
    Half-Life from Model Lake :  6.18E+011  hours   (2.575E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.000761        7.5          1000       
   Water     9.71            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.481           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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