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Search term: MF = 'C_{25}H_{30}N_{4}O_{3}'
ChemSpider 2D Image | N-(2-Cyclohexyl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl)-2-(4-methoxyphenoxy)acetamide | C25H30N4O3

N-(2-Cyclohexyl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl)-2-(4-methoxyphenoxy)acetamide

  • Molecular FormulaC25H30N4O3
  • Average mass434.531 Da
  • Monoisotopic mass434.231781 Da
  • ChemSpider ID4044926

More details:

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

Acetamide, N-(2-cyclohexyl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl)-2-(4-methoxyphenoxy)- [ACD/Index Name]
N-(2-Cyclohexyl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl)-2-(4-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(2-Cyclohexyl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl)-2-(4-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-(2-Cyclohexyl-1,2,3,4-tétrahydropyrazino[1,2-a]benzimidazol-8-yl)-2-(4-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
896080-82-3 [RN]
N-(2-cyclohexyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl)-2-(4-methoxyphenoxy)acetamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 711.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.0±3.0 kJ/mol
    Flash Point: 384.0±32.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 122.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 6.39
    ACD/KOC (pH 5.5): 42.64
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 200.57
    ACD/KOC (pH 7.4): 1338.95
    Polar Surface Area: 69 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 332.5±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-015  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.4352
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1111 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 :   7.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.496E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -15.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8094
   Biowin2 (Non-Linear Model)     :   0.8585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8136  (months      )
   Biowin4 (Primary Survey Model) :   3.2925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0538
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9802
 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):  2.15E-010 Pa (1.61E-012 mm Hg)
  Log Koa (Koawin est  ): 19.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+004 
       Octanol/air (Koa) model:  1.5E+007 
   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 = 258.9066 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.745 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    :  6.819E+004
      Log Koc:  4.834 

 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 = 2.575 (BCF = 375.5)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.714E+014  hours   (7.142E+012 days)
    Half-Life from Model Lake :  1.87E+015  hours   (7.792E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       3.78e-005       0.991        1000       
   Water     8.15            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.47            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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