ChemSpider 2D Image | CY-208,243 | C19H18N2

CY-208,243

  • Molecular FormulaC19H18N2
  • Average mass274.360 Da
  • Monoisotopic mass274.147003 Da
  • ChemSpider ID52380
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6aR,12bR)-7-Methyl-4,6,6a,7,8,12b-hexahydroindolo[4,3-ab]phenanthridin [German] [ACD/IUPAC Name]
(6aR,12bR)-7-Methyl-4,6,6a,7,8,12b-hexahydroindolo[4,3-ab]phenanthridine [ACD/IUPAC Name]
(6aR,12bR)-7-Méthyl-4,6,6a,7,8,12b-hexahydroindolo[4,3-ab]phénanthridine [French] [ACD/IUPAC Name]
100999-26-6 [RN]
CY 208-243
CY-208,243 [Wiki]
Indolo[4,3-ab]phenanthridine, 4,6,6a,7,8,12b-hexahydro-7-methyl-, (6aR,12bR)- [ACD/Index Name]
LSM-3788
(-)-(6aR,12bR)-4,6,6a,7,8,12b-Hexahydro-7-methylindolo[4,3-a]phenanthridin
(-)-(6AR,12BR)-4,6,6a,7,8,12b-hexahydro-7-methylindolo[4,3-ab]phenanthridine
More...

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

NCGC00025078-01 [DBID]
Tocris-1249 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold with the permission of Novartis Pharma AG Tocris Bioscience 1249
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1249
      Centrally active dopamine D1 receptor agonist, selective over D2 receptor sites. Stimulates adenylate cyclase in rat striatal homogenates with an EC50 of 125 nM. Unlike SKF 38393 (Cat. No. 0922), it e xerts antiParkinsonian activity in animal models. Tocris Bioscience 1249
      Centrally active dopamine D1 receptor agonist, selective over D2 receptor sites. Stimulates adenylate cyclase in rat striatal homogenates with an EC50 of 125 nM. Unlike SKF 38393 (Cat. No. 0922), it exerts antiParkinsonian activity in animal models. Tocris Bioscience 1249
      D1 and D5 Receptors Tocris Bioscience 1249
      Dopamine Receptors Tocris Bioscience 1249
      Selective D1-like agonist Tocris Bioscience 1249

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

Density: 1.2±0.1 g/cm3
Boiling Point: 466.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 236.0±25.4 °C
Index of Refraction: 1.697
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 2.30
ACD/KOC (pH 5.5): 13.24
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 117.39
ACD/KOC (pH 7.4): 675.97
Polar Surface Area: 19 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 223.8±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-008  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  35.62
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.632E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -9.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5210
   Biowin2 (Non-Linear Model)     :   0.1239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1884  (months      )
   Biowin4 (Primary Survey Model) :   3.0268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2315
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2528
 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):  0.000231 Pa (1.73E-006 mm Hg)
  Log Koa (Koawin est  ): 12.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.32 
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 312.6122 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.635 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.516E+005
      Log Koc:  5.742 

 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 = 1.629 (BCF = 42.57)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+008  hours   (4.359E+006 days)
    Half-Life from Model Lake : 1.141E+009  hours   (4.755E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       7.59e-005       0.821        1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.68e+003 hr




                    

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