ChemSpider 2D Image | 2-[(3-Chloro-4-methylphenyl)(methylsulfonyl)amino]-N-3-pyridinylacetamide | C15H16ClN3O3S

2-[(3-Chloro-4-methylphenyl)(methylsulfonyl)amino]-N-3-pyridinylacetamide

  • Molecular FormulaC15H16ClN3O3S
  • Average mass353.824 Da
  • Monoisotopic mass353.060089 Da
  • ChemSpider ID974833

More details:

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

2-[(3-Chloro-4-methylphenyl)(methylsulfonyl)amino]-N-3-pyridinylacetamide
428463-86-9 [RN]
Acetamide, 2-[(3-chloro-4-methylphenyl)(methylsulfonyl)amino]-N-3-pyridinyl- [ACD/Index Name]
N2-(3-Chlor-4-methylphenyl)-N2-(methylsulfonyl)-N-3-pyridinylglycinamid [German] [ACD/IUPAC Name]
N2-(3-Chloro-4-methylphenyl)-N2-(methylsulfonyl)-N-3-pyridinylglycinamide [ACD/IUPAC Name]
N2-(3-Chloro-4-méthylphényl)-N2-(méthylsulfonyl)-N-3-pyridinylglycinamide [French] [ACD/IUPAC Name]
N2-(3-chloro-4-methylphenyl)-N2-(methylsulfonyl)-N-pyridin-3-ylglycinamide
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-pyridin-3-ylacetamide
2-[(3-Chloro-4-methyl-phenyl)-methanesulfonyl-amino]-N-pyridin-3-yl-acetamide
2-[3-chloro-4-methyl(methylsulfonyl)anilino]-N-(3-pyridinyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-989/42064164 [DBID]
BAS 03061593 [DBID]
ZINC00893968 [DBID]

    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: 1.639
    Molar Refractivity: 89.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 24.85
    ACD/KOC (pH 5.5): 336.54
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.63
    ACD/KOC (pH 7.4): 374.30
    Polar Surface Area: 88 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 247.4±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-011  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  37.75
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1246.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.762E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -11.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5069
   Biowin2 (Non-Linear Model)     :   0.0831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8674  (months      )
   Biowin4 (Primary Survey Model) :   3.2901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0924
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5864
 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):  5.99E-007 Pa (4.49E-009 mm Hg)
  Log Koa (Koawin est  ): 14.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01 
       Octanol/air (Koa) model:  52.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7749 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5464
      Log Koc:  3.738 

 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 = 1.276 (BCF = 18.9)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.579E+010  hours   (1.075E+009 days)
    Half-Life from Model Lake : 2.814E+011  hours   (1.172E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       7.14e-005       12.4         1000       
   Water     13.9            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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