ChemSpider 2D Image | N-[5-(2-Hydroxy-5-nitrobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide | C16H10N4O8S2

N-[5-(2-Hydroxy-5-nitrobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide

  • Molecular FormulaC16H10N4O8S2
  • Average mass450.403 Da
  • Monoisotopic mass449.993988 Da
  • ChemSpider ID3500357

More details:

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

Benzenesulfonamide, N-[4,5-dihydro-5-[(2-hydroxy-5-nitrophenyl)methylene]-4-oxo-2-thiazolyl]-4-nitro- [ACD/Index Name]
N-[5-(2-Hydroxy-5-nitrobenzyliden)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]-4-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
N-[5-(2-Hydroxy-5-nitrobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-[5-(2-Hydroxy-5-nitrobenzylidène)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]-4-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 721.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 390.0±35.7 °C
Index of Refraction: 1.768
Molar Refractivity: 105.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.04
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 221 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 89.1±7.0 dyne/cm
Molar Volume: 254.0±7.0 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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-017  (Modified Grain method)
    Subcooled liquid VP: 2.86E-014 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):  228.3
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.931E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -20.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0389
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9210  (months      )
   Biowin4 (Primary Survey Model) :   3.0209  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8750
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2529
 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):  3.81E-012 Pa (2.86E-014 mm Hg)
  Log Koa (Koawin est  ): 22.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E+005 
       Octanol/air (Koa) model:  6.27E+009 
   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 =  36.2231 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.509E+005
      Log Koc:  5.814 

 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 = 0.555 (BCF = 3.591)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.038E+019  hours   (1.266E+018 days)
    Half-Life from Model Lake : 3.314E+020  hours   (1.381E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.44e-008       4.6          1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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