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ChemSpider 2D Image | Riluzole | C8H5F3N2OS

Riluzole

  • Molecular FormulaC8H5F3N2OS
  • Average mass234.198 Da
  • Monoisotopic mass234.007462 Da
  • ChemSpider ID4892

More details:



Featured data source



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

1744-22-5 [RN]
2-Amino-6-trifluoromethoxybenzothiazole
2-Benzothiazolamine, 6-(trifluoromethoxy)- [ACD/Index Name]
6-(Trifluormethoxy)-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
6-(Trifluoromethoxy)-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
6-(Trifluorométhoxy)-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
6-(Trifluoromethoxy)-2-benzothiazolamine
Amino-2 trifluoromethoxy-6 benzothiazole [French]
Rilutek [Trade name]
Riluzol [Spanish] [INN]
More...

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

PK 26124 [DBID]
BF-37 [DBID]
Bio1_000416 [DBID]
Bio1_000905 [DBID]
Bio1_001394 [DBID]
C07937 [DBID]
D00775 [DBID]
EU-0101064 [DBID]
Lopac-R-116 [DBID]
MFCD00210213 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-09827]
    • Safety:

      20/21/22 Novochemy [NC-09827]
      20/21/36/37/39 Novochemy [NC-09827]
      20-26-36/37-45-60 Alfa Aesar H61328
      25 LKT Labs [R3347]
      25-36/37/38 Alfa Aesar H61328
      6.1 Alfa Aesar H61328
      Danger Alfa Aesar H61328
      GHS07; GHS09 Novochemy [NC-09827]
      H300-H315-H319-H335 Alfa Aesar H61328
      H301 LKT Labs [R3347]
      H304; H403 Novochemy [NC-09827]
      P261-P280-P301+P310-P305+P351+P338-P405-P501a Alfa Aesar H61328
      P301+P310; P337+P313 Novochemy [NC-09827]
      R22 Novochemy [NC-09827]
      R23/24/25,R36/37/38 SynQuest 8H30-3-26
      S13,S20,S22,S24/25,S26,S36/37/39,S45 SynQuest 8H30-3-26
      T LKT Labs [R3347]
      TOXIC Matrix Scientific 001333
      Toxic SynQuest 3833
      Toxic/Irritant/light sensitive/air sensitive SynQuest 8H30-3-26
      UN 2811 6.1/PG 3 LKT Labs [R3347]
      Warning Novochemy [NC-09827]
    • Target Organs:

      GluR antagonist; Sodium Channel inhibitor TargetMol T0349
    • Therapeutical Effect:

      anticonvulsant, glutamate release inhibitor Microsource [01505348]
    • Drug Status:

      approved BIONET-Key Organics KS-5231
    • Compound Source:

      synthetic Microsource [01505348]
    • Bio Activity:

      Anticonvulsant, antiepileptic agent; Zerenex Molecular [ZBioX-0083]
      Membrane Tranporter/Ion Channel MedChem Express HY-B0211
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0211
      Membrane Transporter/Ion Channel; Neuroscience TargetMol T0349
      NMDA receptor ;Sodium channel TargetMol T0349
      Riluzole is a glutamate antagonist used as an anticonvulsant and to prolong the survival of patients with amyotrophic lateral sclerosis. MedChem Express
      Riluzole is a glutamate antagonist used as an anticonvulsant and to prolong the survival of patients with amyotrophic lateral sclerosis.; Target: Sodium Channel; Riluzole inhibits the release of glutamic acid from cultured neurons, and from brain slices. MedChem Express HY-B0211
      Sodium Channel MedChem Express HY-B0211
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 296.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 133.0±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.80
ACD/KOC (pH 5.5): 503.16
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.92
ACD/KOC (pH 7.4): 504.60
Polar Surface Area: 76 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 148.9±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000501 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):  71.97
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  447.53 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.019E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -8.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0138
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9756  (months      )
   Biowin4 (Primary Survey Model) :   3.2042  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1297
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4500
 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):  0.0668 Pa (0.000501 mm Hg)
  Log Koa (Koawin est  ): 11.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E-005 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00162 
       Mackay model           :  0.00358 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0026 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4674
      Log Koc:  3.670 

 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 = 1.647 (BCF = 44.4)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+007  hours   (6.061E+005 days)
    Half-Life from Model Lake : 1.587E+008  hours   (6.612E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.000309        1.28         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.297           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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