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ChemSpider 2D Image | 2-(6-{[(3-Chloro-2-methylphenyl)sulfonyl]amino}-2-pyridinyl)-N,N-diethylacetamide | C18H22ClN3O3S

2-(6-{[(3-Chloro-2-methylphenyl)sulfonyl]amino}-2-pyridinyl)-N,N-diethylacetamide

  • Molecular FormulaC18H22ClN3O3S
  • Average mass395.904 Da
  • Monoisotopic mass395.107025 Da
  • ChemSpider ID9720473

More details:

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

2-(6-{[(3-Chlor-2-methylphenyl)sulfonyl]amino}-2-pyridinyl)-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-(6-{[(3-Chloro-2-methylphenyl)sulfonyl]amino}-2-pyridinyl)-N,N-diethylacetamide [ACD/IUPAC Name]
2-(6-{[(3-Chloro-2-méthylphényl)sulfonyl]amino}-2-pyridinyl)-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide
2-Pyridineacetamide, 6-[[(3-chloro-2-methylphenyl)sulfonyl]amino]-N,N-diethyl- [ACD/Index Name]
2-(6-(3-chloro-2-methylphenylsulfonamido)pyridin-2-yl)-N,N-diethylacetamide
2-[6-(3-chloro-2-methylbenzenesulfonamido)pyridin-2-yl]-N,N-diethylacetamide
2-{6-[(3-chloro-2-methylbenzene)sulfonamido]pyridin-2-yl}-N,N-diethylacetamide
3G4
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL495597/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 571.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.1±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 103.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.43
ACD/KOC (pH 5.5): 313.18
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 2.78
ACD/KOC (pH 7.4): 38.80
Polar Surface Area: 88 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 303.2±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-011  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  12.01
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.456E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -13.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5416
   Biowin2 (Non-Linear Model)     :   0.0816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6996  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1608  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2316
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6663
 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):  4.55E-007 Pa (3.41E-009 mm Hg)
  Log Koa (Koawin est  ): 16.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6 
       Octanol/air (Koa) model:  1.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3034 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.605E+004
      Log Koc:  4.416 

 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 = 1.492 (BCF = 31.08)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.282E+012  hours   (1.367E+011 days)
    Half-Life from Model Lake :  3.58E+013  hours   (1.492E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       3.19e-007       5.79         1000       
   Water     7.98            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.155           3.89e+004    0          
     Persistence Time: 6.01e+003 hr

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