ChemSpider 2D Image | 7-chloro-3,4-dihydro-3-methyl-2h-1,2,4-benzothiadiazine 1,1-dioxide | C8H9ClN2O2S

7-chloro-3,4-dihydro-3-methyl-2h-1,2,4-benzothiadiazine 1,1-dioxide

  • Molecular FormulaC8H9ClN2O2S
  • Average mass232.687 Da
  • Monoisotopic mass232.007324 Da
  • ChemSpider ID3560

More details:






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

1,1-Dioxyde de 7-chloro-3-méthyl-3,4-dihydro-2H-1,2,4-benzothiadiazine [French] [ACD/IUPAC Name]
2H-1,2,4-Benzothiadiazine, 7-chloro-3,4-dihydro-3-methyl-, 1,1-dioxide [ACD/Index Name]
7-Chlor-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-1,1-dioxid [German] [ACD/IUPAC Name]
7-chloro-3,4-dihydro-3-methyl-2h-1,2,4-benzothiadiazine 1,1-dioxide
7-Chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide [ACD/IUPAC Name]
7-Chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-S,S-dioxide
(-)-5'-Dimethylheptyl-cannabidiol |
[22503-72-6]
163936-78-5 [RN]
163936-79-6 [RN]
More...

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

Idra-21 [DBID]
I5773_SIGMA [DBID]
IDRA 21 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Glutamate (Ionotropic) Receptors Tocris Bioscience 1219
      Inhibits AMPA receptor desensitization Tocris Bioscience 1219
      Inhibits AMPA receptor desensitization and enhances cognition by a related mechanism. More able to cross the blood-brain barrier than cyclothiazide (Cat. No. 0713). Tocris Bioscience 1219
      Ion Channels Tocris Bioscience 1219
      Ligand-gated Ion Channels Tocris Bioscience 1219

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 405.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 198.8±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 54.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.45
ACD/KOC (pH 5.5): 84.53
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.44
ACD/KOC (pH 7.4): 84.19
Polar Surface Area: 67 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 166.8±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-006  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  2.993e+004
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.711E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -4.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6792
   Biowin2 (Non-Linear Model)     :   0.2615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0857
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7380
 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):  0.00675 Pa (5.06E-005 mm Hg)
  Log Koa (Koawin est  ): 4.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000445 
       Octanol/air (Koa) model:  5.32E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  4.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.4706 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.047 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  383.4
      Log Koc:  2.584 

 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: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1817  hours   (75.7 days)
    Half-Life from Model Lake : 1.995E+004  hours   (831.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0795          0.828        1000       
   Water     55              900          1000       
   Soil      44.9            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 550 hr




                    

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