ChemSpider 2D Image | (12aS)-2-(3-Hydroxypropyl)-6-(3-nitrophenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione | C23H22N4O5

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

  • Molecular FormulaC23H22N4O5
  • Average mass434.445 Da
  • Monoisotopic mass434.159027 Da
  • ChemSpider ID17464488

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(12aS)-2-(3-Hydroxypropyl)-6-(3-nitrophenyl)-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-Hydroxypropyl)-6-(3-nitrophenyl)-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-Hydroxypropyl)-6-(3-nitrophényl)-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-(3-hydroxypropyl)-6-(3-nitrophenyl)-, (12aS)- [ACD/Index Name]
(12aS)-2-(3-hydroxypropyl)-6-(3-nitrophenyl)-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione
(12aS)-2-(3-hydroxypropyl)-6-(3-nitrophenyl)-5,6,12,12a-tetrahydro-3H-1,4-diazaperhydroino[1,2-b]β-carboline-1,4-dione
(12aS)-2-(3-hydroxypropyl)-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]β-carboline-1,4-quinone
2-(3-Hydroxy-propyl)-6-(3-nitro-phenyl)-2,3,6,7,12,12a-hexahydro-pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
956998-07-5 [RN]
AB00821619-06
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 764.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 116.8±3.0 kJ/mol
    Flash Point: 416.3±32.9 °C
    Index of Refraction: 1.738
    Molar Refractivity: 116.1±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.60
    ACD/KOC (pH 5.5): 374.17
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.60
    ACD/KOC (pH 7.4): 374.17
    Polar Surface Area: 122 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 85.4±5.0 dyne/cm
    Molar Volume: 288.3±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-020  (Modified Grain method)
    Subcooled liquid VP: 5.94E-017 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):  194.1
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -19.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8694
   Biowin2 (Non-Linear Model)     :   0.8035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0462  (months      )
   Biowin4 (Primary Survey Model) :   3.5843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1728
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2357
 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):  7.92E-015 Pa (5.94E-017 mm Hg)
  Log Koa (Koawin est  ): 20.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E+008 
       Octanol/air (Koa) model:  2.67E+007 
   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 = 253.4945 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 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    :  3.887E+004
      Log Koc:  4.590 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+018  hours   (4.623E+016 days)
    Half-Life from Model Lake :  1.21E+019  hours   (5.043E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000435        1.01         1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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