ChemSpider 2D Image | 3-Nitro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide | C13H13N3O4S2

3-Nitro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide

  • Molecular FormulaC13H13N3O4S2
  • Average mass339.390 Da
  • Monoisotopic mass339.034760 Da
  • ChemSpider ID2851862

More details:






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

3-Nitro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide [ACD/IUPAC Name]
3-Nitro-N-(4,5,6,7-tétrahydro-1,3-benzothiazol-2-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
3-Nitro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 3-nitro-N-(4,5,6,7-tetrahydro-2-benzothiazolyl)- [ACD/Index Name]
[(3-nitrophenyl)sulfonyl]-4,5,6,7-tetrahydrobenzothiazol-2-ylamine
3-Nitro-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-benzenesulfonamide
MFCD00719482

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 553.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.4±30.7 °C
Index of Refraction: 1.672
Molar Refractivity: 82.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.36
ACD/KOC (pH 5.5): 1150.50
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 28.72
ACD/KOC (pH 7.4): 244.10
Polar Surface Area: 142 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 76.3±3.0 dyne/cm
Molar Volume: 219.9±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-010  (Modified Grain method)
    Subcooled liquid VP: 4.31E-008 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):  10.91
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.969E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -9.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2809
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3733
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2398
 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):  5.75E-006 Pa (4.31E-008 mm Hg)
  Log Koa (Koawin est  ): 12.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8758 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.761 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.038E+004
      Log Koc:  4.309 

 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 = 1.489 (BCF = 30.86)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.129E+008  hours   (4.706E+006 days)
    Half-Life from Model Lake : 1.232E+009  hours   (5.134E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00213         1.81         1000       
   Water     13.7            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.221           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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