ChemSpider 2D Image | 4-{[(2,5-Dimethylphenyl)sulfonyl](isonicotinoyl)amino}phenyl isonicotinate | C26H21N3O5S

4-{[(2,5-Dimethylphenyl)sulfonyl](isonicotinoyl)amino}phenyl isonicotinate

  • Molecular FormulaC26H21N3O5S
  • Average mass487.527 Da
  • Monoisotopic mass487.120178 Da
  • ChemSpider ID1093287

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

4-{[(2,5-Dimethylphenyl)sulfonyl](isonicotinoyl)amino}phenyl isonicotinate [ACD/IUPAC Name]
4-{[(2,5-Dimethylphenyl)sulfonyl](isonicotinoyl)amino}phenyl-isonicotinat [German] [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, 4-[[(2,5-dimethylphenyl)sulfonyl](4-pyridinylcarbonyl)amino]phenyl ester [ACD/Index Name]
Isonicotinate de 4-{[(2,5-diméthylphényl)sulfonyl](isonicotinoyl)amino}phényle [French] [ACD/IUPAC Name]
[4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate
4-(N-((2,5-dimethylphenyl)sulfonyl)isonicotinamido)phenyl isonicotinate
4-[[(2,5-dimethylphenyl)sulfonyl](isonicotinoyl)amino]phenyl isonicotinate
4-[N-(2,5-dimethylbenzenesulfonyl)pyridine-4-amido]phenyl pyridine-4-carboxylate
518320-59-7 [RN]
AC1LPAS6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/41639056 [DBID]
EU-0048470 [DBID]
ZINC01128455 [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: 698.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.3±3.0 kJ/mol
    Flash Point: 376.1±34.3 °C
    Index of Refraction: 1.642
    Molar Refractivity: 129.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 166.72
    ACD/KOC (pH 5.5): 1354.82
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 167.03
    ACD/KOC (pH 7.4): 1357.34
    Polar Surface Area: 115 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 358.9±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-015  (Modified Grain method)
    Subcooled liquid VP: 1.91E-012 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):  1.295
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -15.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4898
   Biowin2 (Non-Linear Model)     :   0.1238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6840  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1988  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2553
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1151
 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):  2.55E-010 Pa (1.91E-012 mm Hg)
  Log Koa (Koawin est  ): 18.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  1.77E+006 
   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 =  11.4008 E-12 cm3/molecule-sec
      Half-Life =     0.938 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.258 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    :  2.258E+005
      Log Koc:  5.354 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.624E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.302  days   
  Kb Half-Life at pH 7:      93.021  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.845 (BCF = 69.98)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+014  hours   (7.773E+012 days)
    Half-Life from Model Lake : 2.035E+015  hours   (8.479E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       1.28e-005       22.5         1000       
   Water     5.35            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.343           3.89e+004    0          
     Persistence Time: 7.25e+003 hr

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