ChemSpider 2D Image | (12aS)-6-(3-Chlorophenyl)-2-(4-fluorobenzyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione | C27H21ClFN3O2

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

  • Molecular FormulaC27H21ClFN3O2
  • Average mass473.926 Da
  • Monoisotopic mass473.130646 Da
  • ChemSpider ID17466229

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(12aS)-6-(3-Chlorophenyl)-2-(4-fluorobenzyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [ACD/IUPAC Name]
(12aS)-6-(3-Chlorophényl)-2-(4-fluorobenzyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [French] [ACD/IUPAC Name]
(12aS)-6-(3-Chlorphenyl)-2-(4-fluorbenzyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-1,4-dion [German] [ACD/IUPAC Name]
Pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione, 6-(3-chlorophenyl)-2-[(4-fluorophenyl)methyl]-2,3,6,7,12,12a-hexahydro-, (12aS)- [ACD/Index Name]
(12aS)-6-(3-chlorophenyl)-2-(4-fluorobenzyl)-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione
956944-91-5 [RN]
MCULE-1052564730
MolPort-001-737-959
STOCK1N-49179

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 739.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.8±3.0 kJ/mol
    Flash Point: 400.8±32.9 °C
    Index of Refraction: 1.734
    Molar Refractivity: 128.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 4.63
    ACD/BCF (pH 5.5): 1945.69
    ACD/KOC (pH 5.5): 7868.94
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1945.69
    ACD/KOC (pH 7.4): 7868.94
    Polar Surface Area: 56 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 73.2±5.0 dyne/cm
    Molar Volume: 321.6±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-016  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  0.4793
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.178E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -13.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0045
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3550  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4114
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0237
 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):  5.96E-011 Pa (4.47E-013 mm Hg)
  Log Koa (Koawin est  ): 17.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E+004 
       Octanol/air (Koa) model:  1.62E+005 
   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 = 252.8654 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 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    :  1.874E+007
      Log Koc:  7.273 

 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 = 2.312 (BCF = 205.2)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.235E+012  hours   (1.764E+011 days)
    Half-Life from Model Lake :  4.62E+013  hours   (1.925E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.00186         1.02         1000       
   Water     4.58            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  1.55            3.89e+004    0          
     Persistence Time: 7.04e+003 hr

    Click to predict properties on the Chemicalize site


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