ChemSpider 2D Image | N-[2-(1-Phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide | C25H30N4O

N-[2-(1-Phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide

  • Molecular FormulaC25H30N4O
  • Average mass402.532 Da
  • Monoisotopic mass402.241974 Da
  • ChemSpider ID2241598

More details:

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

Cyclohexanecarboxamide, N-[1,2,3,4-tetrahydro-2-(1-phenylethyl)pyrazino[1,2-a]benzimidazol-8-yl]- [ACD/Index Name]
N-[2-(1-Phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[2-(1-Phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[2-(1-Phényléthyl)-1,2,3,4-tétrahydropyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid [2-(1-phenyl-ethyl)-1,2,3,4-tetrahydro-benzo[4,5]imidazo[1,2-a]pyrazin-8-yl]-amide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 648.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 346.0±30.1 °C
Index of Refraction: 1.672
Molar Refractivity: 119.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 294.03
ACD/KOC (pH 5.5): 1246.98
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1556.67
ACD/KOC (pH 7.4): 6601.80
Polar Surface Area: 50 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 319.6±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.07E-011 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):  0.3705
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1041 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.745E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -13.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6889
   Biowin2 (Non-Linear Model)     :   0.3918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0226  (months      )
   Biowin4 (Primary Survey Model) :   3.1893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2924
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2064
 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):  1.43E-009 Pa (1.07E-011 mm Hg)
  Log Koa (Koawin est  ): 18.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+003 
       Octanol/air (Koa) model:  5.3E+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 = 239.0782 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 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    :  1.922E+006
      Log Koc:  6.284 

 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 = 2.818 (BCF = 657.3)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.79E+012  hours   (1.163E+011 days)
    Half-Life from Model Lake : 3.044E+013  hours   (1.268E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.000291        1.07         1000       
   Water     7.56            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  8.77            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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