ChemSpider 2D Image | PD-102,807 | C23H24N2O4

PD-102,807

  • Molecular FormulaC23H24N2O4
  • Average mass392.448 Da
  • Monoisotopic mass392.173615 Da
  • ChemSpider ID4175916

More details:






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

12H-Indolo[4',5':5,6][1,3]oxazino[2,3-a]isoquinoline-1-carboxylic acid, 3,6a,11,14-tetrahydro-9-methoxy-2-methyl-, ethyl ester [ACD/Index Name]
9-Méthoxy-2-méthyl-3,11,12,14-tétrahydro-6aH-indolo[4',5':5,6][1,3]oxazino[2,3-a]isoquinoléine-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 9-methoxy-2-methyl-3,11,12,14-tetrahydro-6aH-indolo[4',5':5,6][1,3]oxazino[2,3-a]isoquinoline-1-carboxylate [ACD/IUPAC Name]
Ethyl-9-methoxy-2-methyl-3,11,12,14-tetrahydro-6aH-indolo[4',5':5,6][1,3]oxazino[2,3-a]isochinolin-1-carboxylat [German] [ACD/IUPAC Name]
LSM-1888
PD-102,807 [Wiki]
23062-91-1 [RN]
3,6a,11,14-Tetrahydro-9-methoxy-2-methyl-(12H)-isoquino[1,2-b]pyrrolo[3,2-f][1,3]benzoxazine-1-carboxylic acid, ethyl ester
9-Methoxy-2-methyl-11,12-dihydro-3H,6aH,13H-6-oxa-3,12a-diaza-benzo[a]cyclopenta[h]anthracene-1-carboxylic acid ethyl ester
CHEMBL59898
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1671
      Acetylcholine (Muscarinic) Receptors Tocris Bioscience 1671
      Acetylcholine Muscarinic Receptors Tocris Bioscience 1671
      M4 Receptors Tocris Bioscience 1671
      Selective M4 antagonist Tocris Bioscience 1671
      Selective M4 muscarinic receptor antagonist. IC50 values are 91, 6559, 3441, 950 and 7412 nM for human M4, M1, M2, M3, and M5 receptors respectively. Tocris Bioscience 1671

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

Density: 1.3±0.1 g/cm3
Boiling Point: 586.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.2±30.1 °C
Index of Refraction: 1.673
Molar Refractivity: 109.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1644.62
ACD/KOC (pH 5.5): 6444.81
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2165.29
ACD/KOC (pH 7.4): 8485.14
Polar Surface Area: 64 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 292.5±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-011  (Modified Grain method)
    Subcooled liquid VP: 4.29E-009 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):  3.815
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.912E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -12.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9028
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9514  (months      )
   Biowin4 (Primary Survey Model) :   3.2397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2253
   Biowin6 (MITI Non-Linear Model):   0.0509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9090
 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):  5.72E-007 Pa (4.29E-009 mm Hg)
  Log Koa (Koawin est  ): 17.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24 
       Octanol/air (Koa) model:  6.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.5039 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.086 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.423E+005
      Log Koc:  5.153 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.870 (BCF = 741)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.781E+011  hours   (1.159E+010 days)
    Half-Life from Model Lake : 3.034E+012  hours   (1.264E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       5.57e-006       0.636        1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.17e+003 hr




                    

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