ChemSpider 2D Image | 4-Nitroso-2,1,3-benzothiadiazol-5(3H)-one | C6H3N3O2S

4-Nitroso-2,1,3-benzothiadiazol-5(3H)-one

  • Molecular FormulaC6H3N3O2S
  • Average mass181.172 Da
  • Monoisotopic mass180.994598 Da
  • ChemSpider ID2352820

More details:

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

2,1,3-Benzothiadiazol-5(3H)-one, 4-nitroso- [ACD/Index Name]
4-Nitroso-2,1,3-benzothiadiazol-5(3H)-on [German] [ACD/IUPAC Name]
4-Nitroso-2,1,3-benzothiadiazol-5(3H)-one [ACD/IUPAC Name]
4-Nitroso-2,1,3-benzothiadiazol-5(3H)-one [French] [ACD/IUPAC Name]
4-Nitroso-benzo[1,2,5]thiadiazol-5-ol

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

BAS 00286481 [DBID]
ZINC04737175 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 250.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 105.3±30.1 °C
Index of Refraction: 1.884
Molar Refractivity: 43.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.65
ACD/KOC (pH 5.5): 69.97
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.65
ACD/KOC (pH 7.4): 69.97
Polar Surface Area: 96 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 93.8±7.0 dyne/cm
Molar Volume: 95.3±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000888 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):  1.382e+004
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12943 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.502E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -6.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6681
   Biowin2 (Non-Linear Model)     :   0.4958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7763  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3033
   Biowin6 (MITI Non-Linear Model):   0.1402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2971
 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):  0.118 Pa (0.000888 mm Hg)
  Log Koa (Koawin est  ): 7.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-005 
       Octanol/air (Koa) model:  8.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000914 
       Mackay model           :  0.00202 
       Octanol/air (Koa) model:  0.000708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1400 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.105 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.8
      Log Koc:  2.008 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.318E+005  hours   (9658 days)
    Half-Life from Model Lake : 2.529E+006  hours   (1.054E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0729          9.04         1000       
   Water     37.1            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 570 hr

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