ChemSpider 2D Image | SB-215505 | C19H16ClN3O

SB-215505

  • Molecular FormulaC19H16ClN3O
  • Average mass337.803 Da
  • Monoisotopic mass337.098175 Da
  • ChemSpider ID8625174

More details:






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

162100-15-4 [RN]
1H-Indole-1-carboxamide, 6-chloro-2,3-dihydro-5-methyl-N-5-quinolinyl- [ACD/Index Name]
6-Chloro-2,3-dihydro-5-methyl-N-5-quinolinyl-1H-indole-1-carboxamide
6-Chloro-5-méthyl-N-(5-quinoléinyl)-1-indolinecarboxamide [French] [ACD/IUPAC Name]
6-Chloro-5-methyl-N-(5-quinolinyl)-1-indolinecarboxamide [ACD/IUPAC Name]
6-chloro-5-methyl-N-(quinolin-5-yl)-2,3-dihydro-1H-indole-1-carboxamide
N-(5-Chinolinyl)-6-chlor-5-methyl-1-indolincarboxamid [German] [ACD/IUPAC Name]
SB 215505
[162100-15-4] [RN]
6-Chloro-5-methyl-1-5-quinolycarbamoyl-indoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SB-215505 [DBID] [Wiki]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold for research purposes under agreement from GlaxoSmithKline Tocris Bioscience 1374
    • Bio Activity:

      5-HT Receptors Tocris Bioscience 1374
      5-HT2 Receptors Tocris Bioscience 1374
      5-HT2B/2C antagonist Tocris Bioscience 1374
      7-TM Receptors Tocris Bioscience 1374
      Potent 5-HT2B/2C receptor antagonist (pKi values are 8.3, 7.66 and 6.77 for 5-HT2B, 5-HT2C and 5-HT2A respectively). Increases wakefulness and motor activity in rats. Orally active. Tocris Bioscience 1374

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

Density: 1.4±0.1 g/cm3
Boiling Point: 600.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.2±31.5 °C
Index of Refraction: 1.725
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 989.17
ACD/KOC (pH 5.5): 4727.83
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1079.30
ACD/KOC (pH 7.4): 5158.64
Polar Surface Area: 45 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 243.7±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-010  (Modified Grain method)
    Subcooled liquid VP: 2.07E-008 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):  1.233
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.102E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -11.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4753
   Biowin2 (Non-Linear Model)     :   0.0256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2795  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1902
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2178
 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):  2.76E-006 Pa (2.07E-008 mm Hg)
  Log Koa (Koawin est  ): 15.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.0193 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.372 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.890395 E-17 cm3/molecule-sec
      Half-Life =     0.606 Days (at 7E11 mol/cm3)
      Half-Life =     14.549 Hrs
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.631E+005
      Log Koc:  5.420 

 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 = 2.703 (BCF = 505)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.971E+009  hours   (3.321E+008 days)
    Half-Life from Model Lake : 8.696E+010  hours   (3.623E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       5.76e-005       0.829        1000       
   Water     10.2            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  6.38            8.1e+003     0          
     Persistence Time: 1.96e+003 hr




                    

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