ChemSpider 2D Image | 5-Methyl-4-nitro-2,1,3-benzothiadiazole | C7H5N3O2S

5-Methyl-4-nitro-2,1,3-benzothiadiazole

  • Molecular FormulaC7H5N3O2S
  • Average mass195.199 Da
  • Monoisotopic mass195.010239 Da
  • ChemSpider ID270143

More details:

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

2,1,3-Benzothiadiazole, 5-methyl-4-nitro- [ACD/Index Name]
5-Methyl-4-nitro-2,1,3-benzothiadiazol [German] [ACD/IUPAC Name]
5-Methyl-4-nitro-2,1,3-benzothiadiazole [ACD/IUPAC Name]
5-Méthyl-4-nitro-2,1,3-benzothiadiazole [French] [ACD/IUPAC Name]
3152-87-2 [RN]
4-(Hydroxy(oxido)amino)-5-methyl-2,1,3-benzothiadiazole
5-Methyl-4-nitro-benzo[1,2,5]thiadiazole
AC1L773H
AGN-PC-0JOP5C
MFCD00460110
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS127943 [DBID]
AIDS-127943 [DBID]
NSC 202573 [DBID]
NSC202573 [DBID]
ZINC00242160 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 320.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 53.9±3.0 kJ/mol
    Flash Point: 147.4±22.3 °C
    Index of Refraction: 1.713
    Molar Refractivity: 50.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.19
    ACD/KOC (pH 5.5): 350.42
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.19
    ACD/KOC (pH 7.4): 350.42
    Polar Surface Area: 100 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 75.2±3.0 dyne/cm
    Molar Volume: 127.6±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000214 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):  648.4
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  942.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.179E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -5.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4042
   Biowin2 (Non-Linear Model)     :   0.1552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0017
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0594
 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):  0.0285 Pa (0.000214 mm Hg)
  Log Koa (Koawin est  ): 7.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  3.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00378 
       Mackay model           :  0.00834 
       Octanol/air (Koa) model:  0.000292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4446 E-12 cm3/molecule-sec
      Half-Life =     7.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    88.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.2
      Log Koc:  2.323 

 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 = 0.620 (BCF = 4.165)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9716  hours   (404.8 days)
    Half-Life from Model Lake : 1.061E+005  hours   (4421 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.731           178          1000       
   Water     30.5            900          1000       
   Soil      68.7            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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