ChemSpider 2D Image | 2-Methyl-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol | C10H8N4O3S

2-Methyl-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol

  • Molecular FormulaC10H8N4O3S
  • Average mass264.260 Da
  • Monoisotopic mass264.031708 Da
  • ChemSpider ID2405998

More details:

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

2-Methyl-6-nitro-4H-9-thia-1,3,3a-triaza-cyclopenta[b]naphthalen-4-ol
2-Methyl-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol [ACD/IUPAC Name]
2-Methyl-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol [German] [ACD/IUPAC Name]
2-Méthyl-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol [French] [ACD/IUPAC Name]
9H-[1,2,4]Triazolo[5,1-b][1,3]benzothiazin-9-ol, 2-methyl-7-nitro- [ACD/Index Name]
(9S)-2-methyl-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol
2-Methyl-6-nitro-4H-9-thia-1,3,3a-triaza-
2-methyl-7-nitro-9H-benzo[e][1,2,4]triazolo[5,1-b][1,3]thiazin-9-ol
2-methyl-7-nitro-9H-benzo[e]1,2,4-triazolo[5,1-b]1,3-thiazin-9-ol
5-methyl-11-nitro-2-thia-4,6,7-triazatricyclo[7.4.0.0³,?]trideca-1(9),3,5,10,12-pentaen-8-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06339326 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 541.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 281.0±32.9 °C
    Index of Refraction: 1.861
    Molar Refractivity: 65.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.17
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.89
    ACD/KOC (pH 5.5): 108.48
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.89
    ACD/KOC (pH 7.4): 108.41
    Polar Surface Area: 122 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 87.9±7.0 dyne/cm
    Molar Volume: 144.6±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-010  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  39.44
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.622E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -12.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5301
   Biowin2 (Non-Linear Model)     :   0.1740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5307  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0441
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1298
 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):  4.93E-006 Pa (3.7E-008 mm Hg)
  Log Koa (Koawin est  ): 13.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0566 E-12 cm3/molecule-sec
      Half-Life =     1.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1055
      Log Koc:  3.023 

 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 = 0.380 (BCF = 2.401)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.574E+010  hours   (3.573E+009 days)
    Half-Life from Model Lake : 9.354E+011  hours   (3.897E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       3.92e-006       28.3         1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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