ChemSpider 2D Image | N-(2-{[(4-Methyl-3-nitrophenyl)sulfonyl]amino}ethyl)isonicotinamide | C15H16N4O5S

N-(2-{[(4-Methyl-3-nitrophenyl)sulfonyl]amino}ethyl)isonicotinamide

  • Molecular FormulaC15H16N4O5S
  • Average mass364.376 Da
  • Monoisotopic mass364.084137 Da
  • ChemSpider ID2717231

More details:

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

4-Pyridinecarboxamide, N-[2-[[(4-methyl-3-nitrophenyl)sulfonyl]amino]ethyl]- [ACD/Index Name]
N-(2-{[(4-Methyl-3-nitrophenyl)sulfonyl]amino}ethyl)isonicotinamid [German] [ACD/IUPAC Name]
N-(2-{[(4-Methyl-3-nitrophenyl)sulfonyl]amino}ethyl)isonicotinamide [ACD/IUPAC Name]
N-(2-{[(4-Méthyl-3-nitrophényl)sulfonyl]amino}éthyl)isonicotinamide [French] [ACD/IUPAC Name]
351064-18-1 [RN]
N-(2-{[(4-methyl-3-nitrophenyl)sulfonyl]amino}ethyl)pyridine-4-carboxamide
N-[2-(4-METHYL-3-NITROBENZENESULFONAMIDO)ETHYL]PYRIDINE-4-CARBOXAMIDE
N-[2-(4-Methyl-3-nitro-benzenesulfonylamino)-ethyl]-isonicotinamide
N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]pyridine-4-carboxamide

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

ZINC04715513 [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: 1.602
    Molar Refractivity: 90.0±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 5.00
    ACD/KOC (pH 5.5): 109.95
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 5.02
    ACD/KOC (pH 7.4): 110.30
    Polar Surface Area: 142 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 262.6±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-013  (Modified Grain method)
    Subcooled liquid VP: 2.7E-010 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):  369.3
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8223.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.285E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -16.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3793
   Biowin2 (Non-Linear Model)     :   0.0455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8811  (months      )
   Biowin4 (Primary Survey Model) :   3.3318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2685
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2926
 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):  3.6E-008 Pa (2.7E-010 mm Hg)
  Log Koa (Koawin est  ): 17.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83.3 
       Octanol/air (Koa) model:  9.84E+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 =  21.5035 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.969 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    :  8366
      Log Koc:  3.923 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+015  hours   (1.006E+014 days)
    Half-Life from Model Lake : 2.633E+016  hours   (1.097E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.76e-008       11.9         1000       
   Water     44.6            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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