ChemSpider 2D Image | 4-{2-[1-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-2-propanylidene]hydrazino}-3-nitrobenzenesulfonamide | C16H15N5O7S2

4-{2-[1-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-2-propanylidene]hydrazino}-3-nitrobenzenesulfonamide

  • Molecular FormulaC16H15N5O7S2
  • Average mass453.450 Da
  • Monoisotopic mass453.041290 Da
  • ChemSpider ID4376315

More details:

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

3-Nitro-4-{2-[1-(3-oxo-1,1-dioxydo-1,2-benzothiazol-2(3H)-yl)-2-propanylidène]hydrazino}benzènesulfonamide [French] [ACD/IUPAC Name]
4-{2-[1-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-2-propanyliden]hydrazino}-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
4-{2-[1-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-2-propanylidene]hydrazino}-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
Benzenesulfonamide, 4-[2-[2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-1-methylethylidene]hydrazinyl]-3-nitro- [ACD/Index Name]
3-nitro-4-[2-[1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propan-2-ylidene]hydrazinyl]benzenesulfonamide
5384-20-3 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 708.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 382.1±35.7 °C
Index of Refraction: 1.741
Molar Refractivity: 106.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.46
ACD/KOC (pH 5.5): 132.28
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.43
ACD/KOC (pH 7.4): 131.65
Polar Surface Area: 202 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 82.2±7.0 dyne/cm
Molar Volume: 263.8±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-016  (Modified Grain method)
    Subcooled liquid VP: 6.06E-013 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):  5.2
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7943 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.609E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -16.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2266
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0275  (months      )
   Biowin4 (Primary Survey Model) :   3.0851  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7171
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0996
 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):  8.08E-011 Pa (6.06E-013 mm Hg)
  Log Koa (Koawin est  ): 17.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+004 
       Octanol/air (Koa) model:  3.89E+004 
   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 =  21.3973 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3122
      Log Koc:  3.494 

 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 = 0.197 (BCF = 1.572)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.591E+014  hours   (2.329E+013 days)
    Half-Life from Model Lake : 6.099E+015  hours   (2.541E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       7.4e-005        12           1000       
   Water     41              1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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