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ChemSpider 2D Image | PD 146176 | C15H11NS

PD 146176

  • Molecular FormulaC15H11NS
  • Average mass237.320 Da
  • Monoisotopic mass237.061218 Da
  • ChemSpider ID262750

More details:

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

[1]Benzothiopyrano[4,3-b]indole, 6,11-dihydro- [ACD/Index Name]
4079-26-9 [RN]
6,11-Dihydro[1]benzothiopyrano[4,3-b]indole
6,11-dihydro-5-thia-11-aza-benzo(a)-fluorene
6,11-Dihydrothiochromeno[4,3-b]indol [German] [ACD/IUPAC Name]
6,11-Dihydrothiochromeno[4,3-b]indole [ACD/IUPAC Name]
6,11-Dihydrothiochroméno[4,3-b]indole [French] [ACD/IUPAC Name]
6H,11H-thiochromeno[4,3-b]indole
MFCD05664738
PD 146176
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC168807 [DBID]
P4620_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An organic heterotetracyclic compound that is 1H-indole which is ortho-fused to a 2H-1-benzothiopyran group at positions 2-3. It is an inhibitor of 15-lipoxygenase that limits atherosclerotic lesion d evelopment in rabbits. ChEBI CHEBI:173098

    • Bio Activity:

      Enzymes Tocris Bioscience 2850
      Lipoxygenase Tocris Bioscience 2850
      Oxygenases/Oxidases Tocris Bioscience 2850
      Selective 15-lipoxygenase inhibitor Tocris Bioscience 2850
      Specific, non-competitve 15-lipoxygenase (15-LOX) inhibitor (Ki = 197nM) that has no demonstrable effect on 5-LOX, 12-LOX, COX-1 or COX-2 (IC50 = 0.54 ?M for 15-LOX in rabbit reticulocytes). Lacks non -specific antioxidant properties and prevents atherogenesis via regulation of monocyte-macrophage enrichment in vivo. Tocris Bioscience 2850
      Specific, non-competitve 15-lipoxygenase (15-LOX) inhibitor (Ki = 197nM) that has no demonstrable effect on 5-LOX, 12-LOX, COX-1 or COX-2 (IC50 = 0.54 ?M for 15-LOX in rabbit reticulocytes). Lacks non-specific antioxidant properties and prevents atherogenesis via regulation of monocyte-macrophage enrichment in vivo. Tocris Bioscience 2850
      Specific, non-competitve 15-lipoxygenase (15-LOX) inhibitor (Ki = 197nM) that has no demonstrable effect on 5-LOX, 12-LOX, COX-1 or COX-2 (IC50 = 0.54 muM for 15-LOX in rabbit reticulocytes). Lacks non-specific antioxidant properties and prevents atherogenesis via regulation of monocyte-macrophage enrichment in vivo. Tocris Bioscience 2850

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

Density: 1.3±0.1 g/cm3
Boiling Point: 485.4±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 247.4±22.9 °C
Index of Refraction: 1.774
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2072.95
ACD/KOC (pH 5.5): 8234.01
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2072.95
ACD/KOC (pH 7.4): 8234.01
Polar Surface Area: 41 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 178.0±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-007  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  0.4049
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -7.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6346
   Biowin2 (Non-Linear Model)     :   0.4107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0162
   Biowin6 (MITI Non-Linear Model):   0.0296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0653
 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):  0.000467 Pa (3.5E-006 mm Hg)
  Log Koa (Koawin est  ): 11.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00643 
       Octanol/air (Koa) model:  0.189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.2657 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.28E+005
      Log Koc:  5.107 

 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 = 2.660 (BCF = 456.9)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.241E+006  hours   (5.169E+004 days)
    Half-Life from Model Lake : 1.353E+007  hours   (5.639E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.00575         1.19         1000       
   Water     11              900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  5.99            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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