ChemSpider 2D Image | N-(4-Isonicotinoylphenyl)-3,4-dimethoxybenzenesulfonamide | C20H18N2O5S

N-(4-Isonicotinoylphenyl)-3,4-dimethoxybenzenesulfonamide

  • Molecular FormulaC20H18N2O5S
  • Average mass398.432 Da
  • Monoisotopic mass398.093628 Da
  • ChemSpider ID1244083

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

3,4-Dimethoxy-N-[4-(pyridine-4-carbonyl)-phenyl]-benzenesulfonamide
Benzenesulfonamide, 3,4-dimethoxy-N-[4-(4-pyridinylcarbonyl)phenyl]- [ACD/Index Name]
N-(4-Isonicotinoylphenyl)-3,4-dimethoxybenzenesulfonamide [ACD/IUPAC Name]
N-(4-Isonicotinoylphényl)-3,4-diméthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Isonicotinoylphenyl)-3,4-dimethoxybenzolsulfonamid [German] [ACD/IUPAC Name]
3,4-dimethoxy-N-[4-(pyridin-4-ylcarbonyl)phenyl]benzenesulfonamide
3,4-dimethoxy-N-[4-(pyridine-4-carbonyl)phenyl]benzene-1-sulfonamide
3,4-dimethoxy-N-[4-(pyridine-4-carbonyl)phenyl]benzenesulfonamide
4-{[(3,4-dimethoxyphenyl)sulfonyl]amino}phenyl 4-pyridyl ketone
727676-09-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3770/0159951 [DBID]
BAS 13090685 [DBID]
ZINC01431664 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 588.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 309.9±32.9 °C
    Index of Refraction: 1.615
    Molar Refractivity: 103.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 37.90
    ACD/KOC (pH 5.5): 456.94
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 5.11
    ACD/KOC (pH 7.4): 61.57
    Polar Surface Area: 103 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 297.9±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  38.06
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -13.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6739
   Biowin2 (Non-Linear Model)     :   0.4394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9658  (months      )
   Biowin4 (Primary Survey Model) :   3.3862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0927
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2324
 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):  2.51E-007 Pa (1.88E-009 mm Hg)
  Log Koa (Koawin est  ): 16.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  2.71E+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 =  44.8599 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3625
      Log Koc:  3.559 

 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 = 0.187 (BCF = 1.538)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.036E+012  hours   (1.265E+011 days)
    Half-Life from Model Lake : 3.311E+013  hours   (1.38E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       1.82e-006       5.72         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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