ChemSpider 2D Image | N-{3-[4-(2-Fluorophenyl)-1-piperazinyl]propyl}-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxaline-3-carboxamide | C27H34FN5O2

N-{3-[4-(2-Fluorophenyl)-1-piperazinyl]propyl}-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxaline-3-carboxamide

  • Molecular FormulaC27H34FN5O2
  • Average mass479.590 Da
  • Monoisotopic mass479.269653 Da
  • ChemSpider ID20424836

More details:

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

5H-Pyrido[1,2-a]quinoxaline-3-carboxamide, N-[3-[4-(2-fluorophenyl)-1-piperazinyl]propyl]-6,6a,7,8,9,10-hexahydro-5-methyl-6-oxo- [ACD/Index Name]
N-{3-[4-(2-Fluorophenyl)-1-piperazinyl]propyl}-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxaline-3-carboxamide [ACD/IUPAC Name]
N-{3-[4-(2-Fluorophényl)-1-pipérazinyl]propyl}-5-méthyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
N-{3-[4-(2-Fluorphenyl)-1-piperazinyl]propyl}-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
N-{3-[4-(2-fluorophenyl)piperazin-1-yl]propyl}-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxaline-3-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 713.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 385.0±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 134.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 6.36
ACD/KOC (pH 5.5): 49.04
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 144.09
ACD/KOC (pH 7.4): 1110.30
Polar Surface Area: 59 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 368.7±5.0 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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.9826
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.156E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -15.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4863
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8596  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7161  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3221
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.1145
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 18.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  1.4E+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 = 285.5903 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.966 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    :  5.885E+005
      Log Koc:  5.770 

 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 = 1.999 (BCF = 99.68)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.428E+013  hours   (3.928E+012 days)
    Half-Life from Model Lake : 1.028E+015  hours   (4.285E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       4.02e-005       0.899        1000       
   Water     4.82            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.524           3.89e+004    0          
     Persistence Time: 7.55e+003 hr

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