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Search term: MF = 'C_{11}H_{9}N_{3}O_{4}S'
ChemSpider 2D Image | 5-Nitro-3-(phenylsulfonyl)-2-pyridinamine | C11H9N3O4S

5-Nitro-3-(phenylsulfonyl)-2-pyridinamine

  • Molecular FormulaC11H9N3O4S
  • Average mass279.272 Da
  • Monoisotopic mass279.031372 Da
  • ChemSpider ID3727073

More details:

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

2-amino-5-nitro-3-(phenylsulfonyl)pyridine
2-Pyridinamine, 5-nitro-3-(phenylsulfonyl)- [ACD/Index Name]
5-Nitro-3-(phenylsulfonyl)-2-pyridinamin [German] [ACD/IUPAC Name]
5-Nitro-3-(phenylsulfonyl)-2-pyridinamine [ACD/IUPAC Name]
5-Nitro-3-(phénylsulfonyl)-2-pyridinamine [French] [ACD/IUPAC Name]
(3-besyl-5-nitro-2-pyridyl)amine
3-(benzenesulfonyl)-5-nitropyridin-2-amine
88312-63-4 [RN]
AC1NCE8K
AGN-PC-0LCSL3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC-907/34128054 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 554.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 288.9±30.1 °C
    Index of Refraction: 1.652
    Molar Refractivity: 67.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.19
    ACD/KOC (pH 5.5): 330.28
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.19
    ACD/KOC (pH 7.4): 330.28
    Polar Surface Area: 127 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 71.1±3.0 dyne/cm
    Molar Volume: 185.1±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-009  (Modified Grain method)
    Subcooled liquid VP: 3.38E-007 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):  784.6
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1733.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.777E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -13.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0493
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0853  (months      )
   Biowin4 (Primary Survey Model) :   3.2142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4399
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5354
 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):  4.51E-005 Pa (3.38E-007 mm Hg)
  Log Koa (Koawin est  ): 15.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0666 
       Octanol/air (Koa) model:  457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4282 E-12 cm3/molecule-sec
      Half-Life =    24.979 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  925
      Log Koc:  2.966 

 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 = 0.485 (BCF = 3.055)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.15E+012  hours   (8.96E+010 days)
    Half-Life from Model Lake : 2.346E+013  hours   (9.774E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.78e-008       600          1000       
   Water     33.7            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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