ChemSpider 2D Image | N-(4-Methyl-1,3-benzothiazol-2-yl)-2-nitrobenzenesulfonamide | C14H11N3O4S2

N-(4-Methyl-1,3-benzothiazol-2-yl)-2-nitrobenzenesulfonamide

  • Molecular FormulaC14H11N3O4S2
  • Average mass349.385 Da
  • Monoisotopic mass349.019104 Da
  • ChemSpider ID1658463

More details:

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

Benzenesulfonamide, N-(4-methyl-2-benzothiazolyl)-2-nitro- [ACD/Index Name]
N-(4-Methyl-1,3-benzothiazol-2-yl)-2-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-(4-Méthyl-1,3-benzothiazol-2-yl)-2-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Methyl-1,3-benzothiazol-2-yl)-2-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
(4-methylbenzothiazol-2-yl)[(2-nitrophenyl)sulfonyl]amine
825598-18-3 [RN]
MFCD05124997
N-(4-Methyl-benzothiazol-2-yl)-2-nitro-benzenesulfonamide

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

ZINC02865404 [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: 559.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.3±30.7 °C
    Index of Refraction: 1.718
    Molar Refractivity: 88.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 147.30
    ACD/KOC (pH 5.5): 1190.74
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 14.21
    ACD/KOC (pH 7.4): 114.88
    Polar Surface Area: 142 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 78.9±3.0 dyne/cm
    Molar Volume: 223.5±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-011  (Modified Grain method)
    Subcooled liquid VP: 6.79E-009 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):  4.966
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.684E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -11.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3308
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1826  (months      )
   Biowin4 (Primary Survey Model) :   3.1668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4159
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4178
 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):  9.05E-007 Pa (6.79E-009 mm Hg)
  Log Koa (Koawin est  ): 14.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31 
       Octanol/air (Koa) model:  126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1582 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.547E+004
      Log Koc:  4.878 

 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 = 1.743 (BCF = 55.37)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+010  hours   (6.477E+008 days)
    Half-Life from Model Lake : 1.696E+011  hours   (7.066E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       6.77e-005       3.42         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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