ChemSpider 2D Image | N-[3-(1,3-Benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]-4-methoxy-3-nitrobenzenesulfonamide | C20H15N3O6S3

N-[3-(1,3-Benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]-4-methoxy-3-nitrobenzenesulfonamide

  • Molecular FormulaC20H15N3O6S3
  • Average mass489.545 Da
  • Monoisotopic mass489.012299 Da
  • ChemSpider ID2219038

More details:

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

Benzenesulfonamide, N-[3-(2-benzothiazolylthio)-4-hydroxyphenyl]-4-methoxy-3-nitro- [ACD/Index Name]
N-[3-(1,3-Benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]-4-methoxy-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-[3-(1,3-Benzothiazol-2-ylsulfanyl)-4-hydroxyphényl]-4-méthoxy-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-[3-(1,3-Benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]-4-methoxy-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
(3-benzothiazol-2-ylthio-4-hydroxyphenyl)[(4-methoxy-3-nitrophenyl)sulfonyl]amine
670259-97-9 [RN]
AC1MH3ZJ
AGN-PC-0KMX7C
AKOS001694683
AS-871/42122600
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 708.9±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.4±3.0 kJ/mol
    Flash Point: 382.5±35.7 °C
    Index of Refraction: 1.777
    Molar Refractivity: 124.1±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 936.08
    ACD/KOC (pH 5.5): 4639.37
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 409.26
    ACD/KOC (pH 7.4): 2028.34
    Polar Surface Area: 196 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 95.0±5.0 dyne/cm
    Molar Volume: 296.6±5.0 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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-017  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  0.1772
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.271E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -19.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4572
   Biowin2 (Non-Linear Model)     :   0.0358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9460  (months      )
   Biowin4 (Primary Survey Model) :   3.1499  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5898
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1531
 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):  2.29E-012 Pa (1.72E-014 mm Hg)
  Log Koa (Koawin est  ): 23.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+006 
       Octanol/air (Koa) model:  8.69E+010 
   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 = 236.0036 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.127E+005
      Log Koc:  5.787 

 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 = 2.783 (BCF = 607.4)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.657E+017  hours   (2.357E+016 days)
    Half-Life from Model Lake : 6.171E+018  hours   (2.571E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       1.18e-006       1.09         1000       
   Water     7.63            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.89            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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