ChemSpider 2D Image | N-(2,3-Dimethylcyclohexyl)-6,9-dimethoxy-3-methyl-2-(3-methylbutyl)-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carboxamide | C28H41N3O4

N-(2,3-Dimethylcyclohexyl)-6,9-dimethoxy-3-methyl-2-(3-methylbutyl)-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carboxamide

  • Molecular FormulaC28H41N3O4
  • Average mass483.643 Da
  • Monoisotopic mass483.309692 Da
  • ChemSpider ID20341735

More details:

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

N-(2,3-Dimethylcyclohexyl)-6,9-dimethoxy-3-methyl-2-(3-methylbutyl)-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a]indol-3-carboxamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylcyclohexyl)-6,9-dimethoxy-3-methyl-2-(3-methylbutyl)-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carboxamide [ACD/IUPAC Name]
N-(2,3-Diméthylcyclohexyl)-6,9-diméthoxy-3-méthyl-2-(3-méthylbutyl)-1-oxo-1,2,3,4-tétrahydropyrazino[1,2-a]indole-3-carboxamide [French] [ACD/IUPAC Name]
Pyrazino[1,2-a]indole-3-carboxamide, N-(2,3-dimethylcyclohexyl)-1,2,3,4-tetrahydro-6,9-dimethoxy-3-methyl-2-(3-methylbutyl)-1-oxo- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 684.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 367.8±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 136.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1676.92
ACD/KOC (pH 5.5): 7074.62
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1676.92
ACD/KOC (pH 7.4): 7074.63
Polar Surface Area: 73 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 401.9±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-015  (Modified Grain method)
    Subcooled liquid VP: 1.9E-012 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):  0.008728
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.692E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -12.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0175
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6936  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1765
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5967
 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):  2.53E-010 Pa (1.9E-012 mm Hg)
  Log Koa (Koawin est  ): 18.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  5.66E+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 = 257.6535 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.889 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    :  1.232E+005
      Log Koc:  5.091 

 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 = 3.825 (BCF = 6683)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.6E+011  hours   (6.665E+009 days)
    Half-Life from Model Lake : 1.745E+012  hours   (7.271E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00327         0.996        1000       
   Water     1.63            4.32e+003    1000       
   Soil      54.9            8.64e+003    1000       
   Sediment  43.5            3.89e+004    0          
     Persistence Time: 9.76e+003 hr

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