ChemSpider 2D Image | (12aS)-2-[(2,2,6,6-Tetramethyl-4-piperidinyl)methyl]-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione | C24H32N4O2

(12aS)-2-[(2,2,6,6-Tetramethyl-4-piperidinyl)methyl]-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione

  • Molecular FormulaC24H32N4O2
  • Average mass408.536 Da
  • Monoisotopic mass408.252533 Da
  • ChemSpider ID4894511

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(12aS)-2-[(2,2,6,6-Tetramethyl-4-piperidinyl)methyl]-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-1,4-dion [German] [ACD/IUPAC Name]
(12aS)-2-[(2,2,6,6-Tetramethyl-4-piperidinyl)methyl]-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [ACD/IUPAC Name]
(12aS)-2-[(2,2,6,6-Tétraméthyl-4-pipéridinyl)méthyl]-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [French] [ACD/IUPAC Name]
Pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione, 2,3,6,7,12,12a-hexahydro-2-[(2,2,6,6-tetramethyl-4-piperidinyl)methyl]-, (12aS)- [ACD/Index Name]
(12aS)-2-[(2,2,6,6-tetramethyl(4-piperidyl))methyl]-5,6,12,12a-tetrahydro-3H-1,4-diazaperhydroino[1,2-b]β-carboline-1,4-dione
(12aS)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
(S)-2-((2,2,6,6-tetramethylpiperidin-4-yl)methyl)-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione
2-(2,2,6,6-Tetramethyl-piperidin-4-ylmethyl)-2,3,6,7,12,12a-hexahydro-pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
956978-71-5 [RN]
AKOS016377206
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 630.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.3±31.5 °C
    Index of Refraction: 1.648
    Molar Refractivity: 117.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): -0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.26
    Polar Surface Area: 68 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 59.8±5.0 dyne/cm
    Molar Volume: 323.9±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-014  (Modified Grain method)
    Subcooled liquid VP: 1.74E-011 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):  80.14
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  595.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.328E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -14.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.6965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7133  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0249
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8751
 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):  2.32E-009 Pa (1.74E-011 mm Hg)
  Log Koa (Koawin est  ): 16.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+003 
       Octanol/air (Koa) model:  7.21E+003 
   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 = 313.4971 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.565 Min
   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    :  5.786E+005
      Log Koc:  5.762 

 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 = 0.679 (BCF = 4.773)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.307E+013  hours   (9.612E+011 days)
    Half-Life from Model Lake : 2.517E+014  hours   (1.049E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       2.69e-005       0.819        1000       
   Water     29.3            4.32e+003    1000       
   Soil      70.6            8.64e+003    1000       
   Sediment  0.095           3.89e+004    0          
     Persistence Time: 2.52e+003 hr

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