ChemSpider 2D Image | tonabersat | C20H19ClFNO4

tonabersat

  • Molecular FormulaC20H19ClFNO4
  • Average mass391.821 Da
  • Monoisotopic mass391.098663 Da
  • ChemSpider ID5293528

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S-cis)-N-(6-Acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-3-chloro-4-fluoro-benzamide
2XD9773ZMN
Benzamide, N-[(3S,4S)-6-acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-3-chloro-4-fluoro- [ACD/Index Name]
MFCD00944458 [MDL number]
N-[(3S,4S)-6-Acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-3-chloro-4-fluoro-benzamide
N-[(3S,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]-3-chlor-4-fluorbenzamid [German] [ACD/IUPAC Name]
N-[(3S,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]-3-chloro-4-fluorobenzamide [ACD/IUPAC Name]
N-[(3S,4S)-6-Acétyl-3-hydroxy-2,2-diméthyl-3,4-dihydro-2H-chromén-4-yl]-3-chloro-4-fluorobenzamide [French] [ACD/IUPAC Name]
tonabersat [BAN] [INN]
tonabersat [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7765 [DBID]
SB 220453 [DBID]
SB-220453 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Gap Junction Protein MedChem Express HY-15204
      Others MedChem Express HY-15204
      Tonabersat (SB220453) is a gap-junction modulator. MedChem Express
      Tonabersat (SB220453) is a gap-junction modulator.; IC50 value:; Target: gap-junction; Tonabersat is a novel benzopyran compound, which in animal models inhibits neurogenic inflammation, blocks propagation of spreading depression and inhibits trigeminal nerve ganglion stimulation-induced carotid vasodilatation. MedChem Express HY-15204
      Tonabersat (SB220453) is a gap-junction modulator.;IC50 value:;Target: gap-junction;Tonabersat is a novel benzopyran compound, which in animal models inhibits neurogenic inflammation, blocks propagation of spreading depression and inhibits trigeminal nerve ganglion stimulation-induced carotid vasodilatation. MedChem Express HY-15204

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

Density: 1.4±0.1 g/cm3
Boiling Point: 554.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 289.2±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 98.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 354.70
ACD/KOC (pH 5.5): 2326.99
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 354.68
ACD/KOC (pH 7.4): 2326.90
Polar Surface Area: 76 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 283.4±5.0 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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-014  (Modified Grain method)
    Subcooled liquid VP: 8.87E-012 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):  6.937
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.828E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -16.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1077
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5328  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2916
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2882
 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):  1.18E-009 Pa (8.87E-012 mm Hg)
  Log Koa (Koawin est  ): 19.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E+003 
       Octanol/air (Koa) model:  6.3E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9480 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  386.5
      Log Koc:  2.587 

 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 = 0.890 (BCF = 7.767)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.398E+014  hours   (3.499E+013 days)
    Half-Life from Model Lake : 9.162E+015  hours   (3.817E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       4.19e-007       3.67         1000       
   Water     5.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.255           3.89e+004    0          
     Persistence Time: 6.92e+003 hr

Click to predict properties on the Chemicalize site


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