ChemSpider 2D Image | TR-2379 FREE BASE | C22H26N2O

TR-2379 FREE BASE

  • Molecular FormulaC22H26N2O
  • Average mass334.455 Da
  • Monoisotopic mass334.204498 Da
  • ChemSpider ID2306986

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

23548-26-7 [RN]
N-[(2R,11bS)-1,3,4,6,7,11b-Hexahydro-2H-pyrido[2,1-a]isochinolin-2-yl]-N-phenylpropanamid [German] [ACD/IUPAC Name]
N-[(2R,11bS)-1,3,4,6,7,11b-Hexahydro-2H-pyrido[2,1-a]isoquinoléin-2-yl]-N-phénylpropanamide [French] [ACD/IUPAC Name]
N-[(2R,11bS)-1,3,4,6,7,11b-Hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl]-N-phenylpropanamide [ACD/IUPAC Name]
Propanamide, N-[(2R,11bS)-1,3,4,6,7,11b-hexahydro-2H-benzo[a]quinolizin-2-yl]-N-phenyl- [ACD/Index Name]
TR-2379 FREE BASE
N-(1,3,4,6,7,11b-Hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl)-N-phenyl-propionamide
TR-2379

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

60MGA26ZMB [DBID]
UNII:60MGA26ZMB [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 479.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 199.5±21.1 °C
Index of Refraction: 1.627
Molar Refractivity: 101.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 4.65
ACD/KOC (pH 5.5): 24.69
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 226.53
ACD/KOC (pH 7.4): 1202.79
Polar Surface Area: 24 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 286.5±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-007 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):  4.745
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.840E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -9.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7760
   Biowin2 (Non-Linear Model)     :   0.7510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0982  (months      )
   Biowin4 (Primary Survey Model) :   3.2190  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0914
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0302
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0461 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.162E+005
      Log Koc:  5.065 

 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 = 2.194 (BCF = 156.2)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.177E+008  hours   (1.324E+007 days)
    Half-Life from Model Lake : 3.466E+009  hours   (1.444E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       8.99e-005       3.02         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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