ChemSpider 2D Image | N~2~-[(3,4-Dimethoxyphenyl)sulfonyl]-N~2~-(4-fluorophenyl)-N-3-pyridinylglycinamide | C21H20FN3O5S

N2-[(3,4-Dimethoxyphenyl)sulfonyl]-N2-(4-fluorophenyl)-N-3-pyridinylglycinamide

  • Molecular FormulaC21H20FN3O5S
  • Average mass445.464 Da
  • Monoisotopic mass445.110779 Da
  • ChemSpider ID925745

More details:

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

Acetamide, 2-[[(3,4-dimethoxyphenyl)sulfonyl](4-fluorophenyl)amino]-N-3-pyridinyl- [ACD/Index Name]
N2-[(3,4-Dimethoxyphenyl)sulfonyl]-N2-(4-fluorophenyl)-N-3-pyridinylglycinamide [ACD/IUPAC Name]
N2-[(3,4-Diméthoxyphényl)sulfonyl]-N2-(4-fluorophényl)-N-3-pyridinylglycinamide [French] [ACD/IUPAC Name]
N2-[(3,4-Dimethoxyphenyl)sulfonyl]-N2-(4-fluorphenyl)-N-3-pyridinylglycinamid [German] [ACD/IUPAC Name]
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-pyridin-3-ylacetamide
2-[(3,4-Dimethoxy-benzenesulfonyl)-(4-fluoro-phenyl)-amino]-N-pyridin-3-yl-acetamide
2-{[(3,4-dimethoxyphenyl)sulfonyl]-4-fluoroanilino}-N-(3-pyridinyl)acetamide
641608-27-7 [RN]
AC1LLK19
AGN-PC-0K0BEL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/42145513 [DBID]
BAS 06741072 [DBID]
ZINC00802909 [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: 1.621
    Molar Refractivity: 112.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 40.86
    ACD/KOC (pH 5.5): 480.61
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.41
    ACD/KOC (pH 7.4): 534.10
    Polar Surface Area: 106 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 320.0±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-014  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  8.443
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6269 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-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.797E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -14.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0449
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4232  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0285
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0824
 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):  3.36E-009 Pa (2.52E-011 mm Hg)
  Log Koa (Koawin est  ): 17.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  893 
       Octanol/air (Koa) model:  6.43E+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 =  18.6979 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.865 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    :  4.15E+004
      Log Koc:  4.618 

 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 = 1.352 (BCF = 22.47)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.894E+013  hours   (1.206E+012 days)
    Half-Life from Model Lake : 3.157E+014  hours   (1.315E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       7.18e-006       13.7         1000       
   Water     9.98            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  0.126           3.89e+004    0          
     Persistence Time: 5.32e+003 hr

    Click to predict properties on the Chemicalize site


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