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Search term: MF = 'C_{25}H_{23}FN_{4}O'
ChemSpider 2D Image | 4-Fluoro-N-[2-(1-phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]benzamide | C25H23FN4O

4-Fluoro-N-[2-(1-phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]benzamide

  • Molecular FormulaC25H23FN4O
  • Average mass414.475 Da
  • Monoisotopic mass414.185577 Da
  • ChemSpider ID4081197

More details:

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

4-Fluor-N-[2-(1-phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[2-(1-phenylethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]benzamide [ACD/IUPAC Name]
4-Fluoro-N-[2-(1-phényléthyl)-1,2,3,4-tétrahydropyrazino[1,2-a]benzimidazol-8-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-fluoro-N-[1,2,3,4-tetrahydro-2-(1-phenylethyl)pyrazino[1,2-a]benzimidazol-8-yl]- [ACD/Index Name]
4-Fluoro-N-[2-(1-phenyl-ethyl)-1,2,3,4-tetrahydro-benzo[4,5]imidazo[1,2-a]pyrazin-8-yl]-benzamide
4-fluoro-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzamide
900278-92-4 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 549.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.9±30.1 °C
    Index of Refraction: 1.664
    Molar Refractivity: 119.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 156.18
    ACD/KOC (pH 5.5): 814.91
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 755.30
    ACD/KOC (pH 7.4): 3940.98
    Polar Surface Area: 50 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 322.5±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-014  (Modified Grain method)
    Subcooled liquid VP: 7.11E-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):  0.7854
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71585 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 :   5.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.124E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -14.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1268
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5893  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1855  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3888
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0275
 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):  9.48E-010 Pa (7.11E-012 mm Hg)
  Log Koa (Koawin est  ): 18.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E+003 
       Octanol/air (Koa) model:  1.41E+006 
   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 = 225.9035 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 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    :  1.271E+006
      Log Koc:  6.104 

 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 = 2.457 (BCF = 286.2)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.228E+013  hours   (9.283E+011 days)
    Half-Life from Model Lake : 2.431E+014  hours   (1.013E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       2.18e-005       1.14         1000       
   Water     3.96            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.21            3.89e+004    0          
     Persistence Time: 8.19e+003 hr

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