ChemSpider 2D Image | diazoxide | C8H7ClN2O2S

diazoxide

  • Molecular FormulaC8H7ClN2O2S
  • Average mass230.671 Da
  • Monoisotopic mass229.991669 Da
  • ChemSpider ID2911

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

1,1-Dioxyde de 7-chloro-3-méthyl-2H-1,2,4-benzothiadiazine [French] [ACD/IUPAC Name]
1294
206-668-1 [EINECS]
2H-1,2,4-Benzothiadiazine, 7-chloro-3-methyl-, 1,1-dioxide [ACD/Index Name]
364-98-7 [RN]
7-Chlor-3-methyl-2H-1,2,4-benzothiadiazin-1,1-dioxid [German] [ACD/IUPAC Name]
7-Chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide [ACD/IUPAC Name]
7-chloro-3-méthyl-2H-1,2,4-benzothiadiazine-1,1-dioxyde
Diazossido [Italian]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS159927 [DBID]
AIDS-159927 [DBID]
Bio1_000036 [DBID]
Bio1_000525 [DBID]
Bio1_001014 [DBID]
Bio2_000027 [DBID]
Bio2_000507 [DBID]
C06949 [DBID]
CBiol_001750 [DBID]
D00294 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C02DA01 Wikidata Q420009
      V03AH01 Wikidata Q420009
    • Target Organs:

      ATPase inhibitor;Potassium Channel; Carbonic anhydrase inhibitor TargetMol T0126
    • Chemical Class:

      A benzothiadiazine that is the <element>S</element>,<element>S</element>-dioxide of 2<element>H</element>-1,2,4-benzothiadiazine which is substituted at position 3 by a methyl group and at position 7 by chlorine. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the <greek>beta</greek>- cells of the pancreas. It is used orall y in the management of intractable hypoglycaemia and intravenously in the management of hypertensive emergencies. ChEBI CHEBI:4495
    • Drug Status:

      Approved BIONET-Key Organics KS-1444
    • Compound Source:

      synthetic; SCH-6783; NSC-64198 Microsource [02300206]
    • Bio Activity:

      Antihypertensive, activates ATP-dependent K+ channels (Kir6). Induces activation of PKC?, an intermediate in the opening of mitoKATP channels, results in cardioprotection against hypoxia-induced death . Blocks desensitization of AMPA receptors. Tocris Bioscience 0964
      Antihypertensive, activates ATP-dependent K+ channels (Kir6). Induces activation of PKC?, an intermediate in the opening of mitoKATP channels, results in cardioprotection against hypoxia-induced death. Blocks desensitization of AMPA receptors. Tocris Bioscience 964
      Antihypertensive, activates ATP-dependent K+ channels (Kir6). Induces activation of PKCepsilon, an intermediate in the opening of mitoKATP channels, results in cardioprotection against hypoxia-induced death. Blocks desensitization of AMPA receptors. Tocris Bioscience 964
      Blocks desensitization of AMPA receptors Tocris Bioscience 0964, 964
      Diazoxide is a potassium channel activator, which causes local relaxation in smooth muscle by increasing membrane permeability to potassium ions. MedChem Express http://www.medchemexpress.com/Eprodisate-disodium.html, HY-B1140
      Glutamate (Ionotropic) Receptors Tocris Bioscience 964
      Ion Channels Tocris Bioscience 964
      Ligand-gated Ion Channels Tocris Bioscience 964
      Membrane Tranporter/Ion Channel MedChem Express HY-B1140
      Membrane Tranporter/Ion Channel; MedChem Express HY-B1140
      Membrane Transporter/Ion Channel; Enzyme TargetMol T0126
      Na+, K+-ATPase;Potassium Channel ; CA TargetMol T0126
      Potassium Channel MedChem Express HY-B1140

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

Density: 1.6±0.1 g/cm3
Boiling Point: 414.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.6±29.3 °C
Index of Refraction: 1.692
Molar Refractivity: 54.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.11
ACD/KOC (pH 5.5): 111.82
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.03
ACD/KOC (pH 7.4): 110.18
Polar Surface Area: 67 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 142.5±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-008  (Modified Grain method)
    Subcooled liquid VP: 1.71E-006 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):  861.6
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4362.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.504E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -4.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5263
   Biowin2 (Non-Linear Model)     :   0.1072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0460
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5213
 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):  0.000228 Pa (1.71E-006 mm Hg)
  Log Koa (Koawin est  ): 5.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  2.47E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.322 
       Mackay model           :  0.513 
       Octanol/air (Koa) model:  1.97E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6800 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   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): 0.417 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  510.3
      Log Koc:  2.708 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1965  hours   (81.85 days)
    Half-Life from Model Lake : 2.156E+004  hours   (898.3 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       0.16            1.8          1000       
   Water     53.6            900          1000       
   Soil      46.1            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 569 hr




                    

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