ChemSpider 2D Image | TCS-OX2-29 | C23H31N3O3

TCS-OX2-29

  • Molecular FormulaC23H31N3O3
  • Average mass397.510 Da
  • Monoisotopic mass397.236542 Da
  • ChemSpider ID8583951

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3,3-dimethyl-2-[(4-pyridinylmethyl)amino]-1-butanone
(2S)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3,3-dimethyl-2-{[(pyridin-4-yl)methyl]amino}butan-1-one
(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-2-[(pyridin-4-ylmethyl)amino]butan-1-one
(2S)-1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)-3,3-dimethyl-2-[(4-pyridinylmethyl)amino]-1-butanon [German] [ACD/IUPAC Name]
(2S)-1-(6,7-Diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)-3,3-diméthyl-2-[(4-pyridinylméthyl)amino]-1-butanone [French] [ACD/IUPAC Name]
(2S)-1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3,3-dimethyl-2-[(4-pyridinylmethyl)amino]-1-butanone [ACD/IUPAC Name]
(2S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3,3-dimethyl-2-[(pyridin-4-ylmethyl)amino]butan-1-one
1-Butanone, 1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3,3-dimethyl-2-[(4-pyridinylmethyl)amino]-, (2S)- [ACD/Index Name]
372523-75-6 [RN]
TCS-OX2-29
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      <p>Potent, selective orexin-2 receptor antagonist (IC<sub>50</sub>= 40 nM) which displays &gt;250-fold selectivity for OX2 over OX1 and over 50 other receptors, ion channels and transporters. Shows various biological effects. Active <em>in vivo</em>.</p> Hello Bio HB3225

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

Density: 1.1±0.1 g/cm3
Boiling Point: 570.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.0±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 113.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 40.86
ACD/KOC (pH 5.5): 379.77
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.17
ACD/KOC (pH 7.4): 949.72
Polar Surface Area: 64 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 352.3±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-010  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  351.8
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1176.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.197E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -15.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9023
   Biowin2 (Non-Linear Model)     :   0.9467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6735  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0327
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2844
 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):  2.97E-006 Pa (2.23E-008 mm Hg)
  Log Koa (Koawin est  ): 17.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  2.38E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.4106 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.412E+005
      Log Koc:  5.382 

 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 = 1.333 (BCF = 21.54)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+014  hours   (4.422E+012 days)
    Half-Life from Model Lake : 1.158E+015  hours   (4.824E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       1.64e-009       1.49         1000       
   Water     10.2            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  0.123           3.89e+004    0          
     Persistence Time: 5.24e+003 hr

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