ChemSpider 2D Image | (12aS)-2-(3-Butoxypropyl)-6-(2-ethoxyphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione | C29H35N3O4

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

  • Molecular FormulaC29H35N3O4
  • Average mass489.606 Da
  • Monoisotopic mass489.262756 Da
  • ChemSpider ID17465799

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(12aS)-2-(3-Butoxypropyl)-6-(2-ethoxyphenyl)-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-(3-Butoxypropyl)-6-(2-ethoxyphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [ACD/IUPAC Name]
(12aS)-2-(3-Butoxypropyl)-6-(2-éthoxyphényl)-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-butoxypropyl)-6-(2-ethoxyphenyl)-2,3,6,7,12,12a-hexahydro-, (12aS)- [ACD/Index Name]
(12aS)-2-(3-butoxypropyl)-6-(2-ethoxyphenyl)-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione
956913-51-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 714.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.4±3.0 kJ/mol
    Flash Point: 385.8±32.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 139.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 878.78
    ACD/KOC (pH 5.5): 4454.81
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 878.78
    ACD/KOC (pH 7.4): 4454.81
    Polar Surface Area: 75 Å2
    Polarizability: 55.4±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 388.2±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-016  (Modified Grain method)
    Subcooled liquid VP: 1.59E-013 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):  0.6743
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -15.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8824
   Biowin2 (Non-Linear Model)     :   0.9357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1655  (months      )
   Biowin4 (Primary Survey Model) :   3.8201  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0847
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6066
 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):  2.12E-011 Pa (1.59E-013 mm Hg)
  Log Koa (Koawin est  ): 18.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+005 
       Octanol/air (Koa) model:  1.53E+006 
   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 = 302.9406 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.421 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    :  9.404E+005
      Log Koc:  5.973 

 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 = 2.088 (BCF = 122.6)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.948E+013  hours   (3.312E+012 days)
    Half-Life from Model Lake : 8.671E+014  hours   (3.613E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000981        0.847        1000       
   Water     9.2             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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