ChemSpider 2D Image | 4-Nitro-sulfamethoxazole | C10H9N3O5S

4-Nitro-sulfamethoxazole

  • Molecular FormulaC10H9N3O5S
  • Average mass283.261 Da
  • Monoisotopic mass283.026276 Da
  • ChemSpider ID626159

More details:

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

29699-89-6 [RN]
4-Nitro-sulfamethoxazole
Benzenesulfonamide, N-(5-methyl-3-isoxazolyl)-4-nitro- [ACD/Index Name]
N-(5-methyl-1,2-oxazol-3-yl)-4-nitrobenzene-1-sulfonamide
N-(5-Methyl-1,2-oxazol-3-yl)-4-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-(5-Méthyl-1,2-oxazol-3-yl)-4-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-(5-Methyl-1,2-oxazol-3-yl)-4-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
(5-methylisoxazol-3-yl)[(4-nitrophenyl)sulfonyl]amine
4-NITRO SULFAMETHOXAZOLE
MFCD01068800
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0009550 [DBID]
ZINC00116175 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 497.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.8±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 64.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 7.41
    ACD/KOC (pH 5.5): 125.54
    ACD/LogD (pH 7.4): 0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.80
    Polar Surface Area: 126 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 71.6±3.0 dyne/cm
    Molar Volume: 182.7±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.81E-006 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):  569.2
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  207.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.999E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -9.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3623
   Biowin2 (Non-Linear Model)     :   0.0500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2356
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2269
 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):  0.000241 Pa (1.81E-006 mm Hg)
  Log Koa (Koawin est  ): 10.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  0.00931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.31 
       Mackay model           :  0.499 
       Octanol/air (Koa) model:  0.427 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1090
      Log Koc:  3.037 

 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 = 0.238 (BCF = 1.731)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.209E+007  hours   (3.837E+006 days)
    Half-Life from Model Lake : 1.005E+009  hours   (4.186E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000211        1.28         1000       
   Water     37.8            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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