ChemSpider 2D Image | 5-Methyl-2,1,3-benzothiadiazole | C7H6N2S

5-Methyl-2,1,3-benzothiadiazole

  • Molecular FormulaC7H6N2S
  • Average mass150.201 Da
  • Monoisotopic mass150.025162 Da
  • ChemSpider ID2061432

More details:

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

1457-93-8 [RN]
2,1,3-Benzothiadiazole, 5-methyl- [ACD/Index Name]
5-Methyl-2,1,3-benzothiadiazol [German] [ACD/IUPAC Name]
5-Methyl-2,1,3-benzothiadiazole [ACD/IUPAC Name]
5-Méthyl-2,1,3-benzothiadiazole [French] [ACD/IUPAC Name]
5-methylbenzo[c][1,2,5]thiadiazole
!
[1457-93-8] [RN]
2,1,3-Benzothiadiazole,5-methyl-
5-methylbenzo[c]1,2,5-thiadiazole
More...

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

CCRIS 4693 [DBID]
ZINC00162635 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 228.5±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.6±3.0 kJ/mol
    Flash Point: 92.6±9.1 °C
    Index of Refraction: 1.675
    Molar Refractivity: 43.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.01
    ACD/KOC (pH 5.5): 434.40
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.01
    ACD/KOC (pH 7.4): 434.41
    Polar Surface Area: 54 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 115.8±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00221  (Modified Grain method)
    Subcooled liquid VP: 0.00778 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):  1819
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1802.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.401E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -3.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7307
   Biowin2 (Non-Linear Model)     :   0.8105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7924  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3314
   Biowin6 (MITI Non-Linear Model):   0.2418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  1.04 Pa (0.00778 mm Hg)
  Log Koa (Koawin est  ): 4.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E-006 
       Octanol/air (Koa) model:  2.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  1.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4102 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 0.760 (BCF = 5.754)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.94  hours   (1.456 days)
    Half-Life from Model Lake :      483.9  hours   (20.16 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                1.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.68            13.9         1000       
   Water     32.7            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 386 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00221  (Modified Grain method)
    Subcooled liquid VP: 0.00778 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):  1819
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1802.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.401E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -3.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7307
   Biowin2 (Non-Linear Model)     :   0.8105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7924  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3314
   Biowin6 (MITI Non-Linear Model):   0.2418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  1.04 Pa (0.00778 mm Hg)
  Log Koa (Koawin est  ): 4.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E-006 
       Octanol/air (Koa) model:  2.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  1.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4102 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 0.760 (BCF = 5.754)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.94  hours   (1.456 days)
    Half-Life from Model Lake :      483.9  hours   (20.16 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                1.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.68            13.9         1000       
   Water     32.7            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 386 hr

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