ChemSpider 2D Image | 4-Chloro-N-(3-pyridinyl)-3-(1-pyrrolidinylsulfonyl)benzamide | C16H16ClN3O3S

4-Chloro-N-(3-pyridinyl)-3-(1-pyrrolidinylsulfonyl)benzamide

  • Molecular FormulaC16H16ClN3O3S
  • Average mass365.835 Da
  • Monoisotopic mass365.060089 Da
  • ChemSpider ID4965581

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

4-Chlor-N-(3-pyridinyl)-3-(1-pyrrolidinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(3-pyridinyl)-3-(1-pyrrolidinylsulfonyl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(3-pyridinyl)-3-(1-pyrrolidinylsulfonyl)benzamide [French] [ACD/IUPAC Name]
4-chloro-N-(pyridin-3-yl)-3-(pyrrolidine-1-sulfonyl)benzamide
Benzamide, 4-chloro-N-3-pyridinyl-3-(1-pyrrolidinylsulfonyl)- [ACD/Index Name]
[4-chloro-3-(pyrrolidinylsulfonyl)phenyl]-N-(3-pyridyl)carboxamide
4-chloro-N-(pyridin-3-yl)-3-(pyrrolidin-1-ylsulfonyl)benzamide
4-chloro-N-pyridin-3-yl-3-(pyrrolidin-1-ylsulfonyl)benzamide
4-Chloro-N-pyridin-3-yl-3-(pyrrolidine-1-sulfonyl)-benzamide
4-chloro-N-pyridin-3-yl-3-pyrrolidin-1-ylsulfonylbenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06697548 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.651
    Molar Refractivity: 91.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.46
    ACD/KOC (pH 5.5): 274.89
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.80
    ACD/KOC (pH 7.4): 294.83
    Polar Surface Area: 88 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 251.1±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-012  (Modified Grain method)
    Subcooled liquid VP: 1.27E-009 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):  27.58
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  457.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -13.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4465
   Biowin2 (Non-Linear Model)     :   0.0412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9157  (months      )
   Biowin4 (Primary Survey Model) :   3.3413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1405
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6411
 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):  1.69E-007 Pa (1.27E-009 mm Hg)
  Log Koa (Koawin est  ): 16.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.7 
       Octanol/air (Koa) model:  7.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1077 E-12 cm3/molecule-sec
      Half-Life =     0.591 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4006
      Log Koc:  3.603 

 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 = 1.333 (BCF = 21.55)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.218E+012  hours   (1.341E+011 days)
    Half-Life from Model Lake :  3.51E+013  hours   (1.463E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       2.11e-006       14.2         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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