ChemSpider 2D Image | 2-(3-Chloro-4-methylphenyl)-N-cycloheptyl-3-methyl-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carboxamide | C27H30ClN3O2

2-(3-Chloro-4-methylphenyl)-N-cycloheptyl-3-methyl-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carboxamide

  • Molecular FormulaC27H30ClN3O2
  • Average mass463.999 Da
  • Monoisotopic mass463.202667 Da
  • ChemSpider ID20341826

More details:

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

2-(3-Chlor-4-methylphenyl)-N-cycloheptyl-3-methyl-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a]indol-3-carboxamid [German] [ACD/IUPAC Name]
2-(3-Chloro-4-methylphenyl)-N-cycloheptyl-3-methyl-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carboxamide [ACD/IUPAC Name]
2-(3-Chloro-4-méthylphényl)-N-cycloheptyl-3-méthyl-1-oxo-1,2,3,4-tétrahydropyrazino[1,2-a]indole-3-carboxamide [French] [ACD/IUPAC Name]
Pyrazino[1,2-a]indole-3-carboxamide, 2-(3-chloro-4-methylphenyl)-N-cycloheptyl-1,2,3,4-tetrahydro-3-methyl-1-oxo- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 718.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 388.3±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 131.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8237.84
ACD/KOC (pH 5.5): 22106.97
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8237.85
ACD/KOC (pH 7.4): 22106.99
Polar Surface Area: 54 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 358.0±7.0 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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-016  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  0.003623
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.562E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6353
   Biowin2 (Non-Linear Model)     :   0.2044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5718  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2018  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0831
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0516
 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):  1.19E-010 Pa (8.94E-013 mm Hg)
  Log Koa (Koawin est  ): 16.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E+004 
       Octanol/air (Koa) model:  1.66E+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 = 181.4132 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 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    :  2.153E+005
      Log Koc:  5.333 

 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 = 4.282 (BCF = 1.914e+004)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+009  hours   (4.911E+007 days)
    Half-Life from Model Lake : 1.286E+010  hours   (5.358E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       0.00622         1.42         1000       
   Water     1.05            4.32e+003    1000       
   Soil      43.3            8.64e+003    1000       
   Sediment  55.7            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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