ChemSpider 2D Image | (12aS)-6-(4-Chlorophenyl)-2-heptyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione | C27H30ClN3O2

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

  • Molecular FormulaC27H30ClN3O2
  • Average mass463.999 Da
  • Monoisotopic mass463.202667 Da
  • ChemSpider ID17464841

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(12aS)-6-(4-Chlorophenyl)-2-heptyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [ACD/IUPAC Name]
(12aS)-6-(4-Chlorophényl)-2-heptyl-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-(4-Chlorphenyl)-2-heptyl-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-(4-chlorophenyl)-2-heptyl-2,3,6,7,12,12a-hexahydro-, (12aS)- [ACD/Index Name]
(12aS)-6-(4-chlorophenyl)-2-heptyl-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione
956974-25-7 [RN]
MCULE-9367238675
MolPort-001-737-428
STOCK1N-43614

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 688.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.0±3.0 kJ/mol
    Flash Point: 370.4±31.5 °C
    Index of Refraction: 1.664
    Molar Refractivity: 131.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.35
    ACD/LogD (pH 5.5): 6.66
    ACD/BCF (pH 5.5): 67234.38
    ACD/KOC (pH 5.5): 99350.70
    ACD/LogD (pH 7.4): 6.66
    ACD/BCF (pH 7.4): 67234.38
    ACD/KOC (pH 7.4): 99350.70
    Polar Surface Area: 56 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 62.7±5.0 dyne/cm
    Molar Volume: 355.4±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-016  (Modified Grain method)
    Subcooled liquid VP: 9.26E-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):  0.07193
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.208E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -12.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9276
   Biowin2 (Non-Linear Model)     :   0.9009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0822  (months      )
   Biowin4 (Primary Survey Model) :   3.6243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0795
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8760
 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):  1.23E-010 Pa (9.26E-013 mm Hg)
  Log Koa (Koawin est  ): 17.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E+004 
       Octanol/air (Koa) model:  3.05E+004 
   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 = 256.1353 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 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    :  1.132E+007
      Log Koc:  7.054 

 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 = 3.112 (BCF = 1294)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.207E+010  hours   (3.003E+009 days)
    Half-Life from Model Lake : 7.862E+011  hours   (3.276E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0183          1            1000       
   Water     8.79            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  24.1            1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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