ChemSpider 2D Image | 1-Methyl-4-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide | C8H8N2O4S

1-Methyl-4-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide

  • Molecular FormulaC8H8N2O4S
  • Average mass228.225 Da
  • Monoisotopic mass228.020477 Da
  • ChemSpider ID534586

More details:

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

1-Methyl-4-nitro-1,3-dihydro-2,1-benzisothiazole 2,2-dioxide
1-Methyl-4-nitro-1,3-dihydro-2,1-benzothiazol-2,2-dioxid [German] [ACD/IUPAC Name]
1-Methyl-4-nitro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide [ACD/IUPAC Name]
2,1-Benzisothiazole, 1,3-dihydro-1-methyl-4-nitro-, 2,2-dioxide [ACD/Index Name]
2,2-Dioxyde de 1-méthyl-4-nitro-1,3-dihydro-2,1-benzothiazole [French] [ACD/IUPAC Name]
1-Methyl-4-nitro-1,3-dihydrobenzo[c]isothiazole 2,2-dioxide
1-Methyl-4-nitro-2,1-benzisothiazoline, 2,2-dioxide
94514-77-9 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 407.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 200.2±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 52.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.87
ACD/KOC (pH 5.5): 54.49
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.87
ACD/KOC (pH 7.4): 54.49
Polar Surface Area: 92 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 148.0±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-006  (Modified Grain method)
    Subcooled liquid VP: 5.67E-005 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):  667.5
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2821.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.372E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -5.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3339
   Biowin2 (Non-Linear Model)     :   0.0606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1850
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2488
 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):  0.00756 Pa (5.67E-005 mm Hg)
  Log Koa (Koawin est  ): 7.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000397 
       Octanol/air (Koa) model:  5.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0141 
       Mackay model           :  0.0308 
       Octanol/air (Koa) model:  0.00044 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2491 E-12 cm3/molecule-sec
      Half-Life =     1.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.27
      Log Koc:  1.877 

 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 = 0.453 (BCF = 2.836)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.564E+004  hours   (1068 days)
    Half-Life from Model Lake : 2.798E+005  hours   (1.166E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.333           35.4         1000       
   Water     34.5            900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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