ChemSpider 2D Image | (2S)-2-[(11bS)-8-Methoxy-11b-methyl-1,3-dioxo-5,6,11,11b-tetrahydro-1H-imidazo[1',5':1,2]pyrido[3,4-b]indol-2(3H)-yl]-N-(2-pyridinylmethyl)propanamide | C24H25N5O4

(2S)-2-[(11bS)-8-Methoxy-11b-methyl-1,3-dioxo-5,6,11,11b-tetrahydro-1H-imidazo[1',5':1,2]pyrido[3,4-b]indol-2(3H)-yl]-N-(2-pyridinylmethyl)propanamide

  • Molecular FormulaC24H25N5O4
  • Average mass447.486 Da
  • Monoisotopic mass447.190643 Da
  • ChemSpider ID17467009

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-[(11bS)-8-Methoxy-11b-methyl-1,3-dioxo-5,6,11,11b-tetrahydro-1H-imidazo[1',5':1,2]pyrido[3,4-b]indol-2(3H)-yl]-N-(2-pyridinylmethyl)propanamid [German] [ACD/IUPAC Name]
(2S)-2-[(11bS)-8-Methoxy-11b-methyl-1,3-dioxo-5,6,11,11b-tetrahydro-1H-imidazo[1',5':1,2]pyrido[3,4-b]indol-2(3H)-yl]-N-(2-pyridinylmethyl)propanamide [ACD/IUPAC Name]
(2S)-2-[(11bS)-8-Méthoxy-11b-méthyl-1,3-dioxo-5,6,11,11b-tétrahydro-1H-imidazo[1',5':1,2]pyrido[3,4-b]indol-2(3H)-yl]-N-(2-pyridinylméthyl)propanamide [French] [ACD/IUPAC Name]
1H-Imidazo[1',5':1,2]pyrido[3,4-b]indole-2(3H)-acetamide, 5,6,11,11b-tetrahydro-8-methoxy-α,11b-dimethyl-1,3-dioxo-N-(2-pyridinylmethyl)-, (αS,11bS)- [ACD/Index Name]
(S)-2-((S)-8-methoxy-11b-methyl-1,3-dioxo-5,6-dihydro-1H-imidazo[1',5':1,2]pyrido[3,4-b]indol-2(3H,11H,11bH)-yl)-N-(pyridin-2-ylmethyl)propanamide
956969-50-9 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.696
    Molar Refractivity: 121.1±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.58
    ACD/KOC (pH 5.5): 160.29
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.92
    ACD/KOC (pH 7.4): 166.60
    Polar Surface Area: 108 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 75.7±5.0 dyne/cm
    Molar Volume: 314.8±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-018  (Modified Grain method)
    Subcooled liquid VP: 2.15E-014 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):  544.4
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -21.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5927
   Biowin2 (Non-Linear Model)     :   0.2332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5968  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3468
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5687
 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):  2.87E-012 Pa (2.15E-014 mm Hg)
  Log Koa (Koawin est  ): 23.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+006 
       Octanol/air (Koa) model:  1.88E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.9637 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.344E+005
      Log Koc:  5.370 

 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 = 0.881 (BCF = 7.597)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.46E+020  hours   (1.442E+019 days)
    Half-Life from Model Lake : 3.774E+021  hours   (1.573E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       1.68e-009       1.14         1000       
   Water     22              4.32e+003    1000       
   Soil      77.9            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 3.15e+003 hr

    Click to predict properties on the Chemicalize site


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