ChemSpider 2D Image | GSK-239512 | C23H27N3O2

GSK-239512

  • Molecular FormulaC23H27N3O2
  • Average mass377.479 Da
  • Monoisotopic mass377.210327 Da
  • ChemSpider ID8152484

More details:






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

1-{6-[(3-Cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]-3-pyridinyl}-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-{6-[(3-Cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]-3-pyridinyl}-2-pyrrolidinone [ACD/IUPAC Name]
1-{6-[(3-Cyclobutyl-2,3,4,5-tétrahydro-1H-3-benzazépin-7-yl)oxy]-3-pyridinyl}-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-[6-[(3-cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]-3-pyridinyl]- [ACD/Index Name]
720691-69-0 [RN]
GSK-239512
1-(6-((3-CYCLOBUTYL-2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPIN-7-YL)OXY)PYRIDIN-3-YL)PYRROLIDIN-2-ONE
1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridin-3-yl]pyrrolidin-2-one
1-[6-[(3-Cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]-3-pyridinyl]-2-pyrrolidinone
10.1016/j.bmcl.2013.09.090
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4I7U5C459M [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.3±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.71
ACD/KOC (pH 7.4): 17.51
Polar Surface Area: 46 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 304.5±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-011  (Modified Grain method)
    Subcooled liquid VP: 5.99E-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):  0.5015
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3324.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.298E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -11.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5501
   Biowin2 (Non-Linear Model)     :   0.2187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7837  (months      )
   Biowin4 (Primary Survey Model) :   3.2789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0456
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6551
 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):  7.99E-007 Pa (5.99E-009 mm Hg)
  Log Koa (Koawin est  ): 15.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.8135 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.783 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.403 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.979E+004
      Log Koc:  4.296 

 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 = 2.838 (BCF = 689.4)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.576E+009  hours   (2.323E+008 days)
    Half-Life from Model Lake : 6.083E+010  hours   (2.535E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000192        0.596        1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  9.32            1.3e+004     0          
     Persistence Time: 3.12e+003 hr




                    

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