ChemSpider 2D Image | 2-{3-[4-(2-Butoxyphenyl)-1-piperazinyl]propyl}tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione | C25H38N4O3

2-{3-[4-(2-Butoxyphenyl)-1-piperazinyl]propyl}tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

  • Molecular FormulaC25H38N4O3
  • Average mass442.594 Da
  • Monoisotopic mass442.294403 Da
  • ChemSpider ID8678769

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

2-{3-[4-(2-Butoxyphenyl)-1-piperazinyl]propyl}tetrahydro-2H-pyrido[1,2-a]pyrazin-1,4(3H,6H)-dion [German] [ACD/IUPAC Name]
2-{3-[4-(2-Butoxyphenyl)-1-piperazinyl]propyl}tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione [ACD/IUPAC Name]
2-{3-[4-(2-Butoxyphényl)-1-pipérazinyl]propyl}tétrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione [French] [ACD/IUPAC Name]
2-{3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl}tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione
2H-Pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione, 2-[3-[4-(2-butoxyphenyl)-1-piperazinyl]propyl]tetrahydro- [ACD/Index Name]
(9aS)-2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
2-{3-[4-(2-Butoxy-phenyl)-piperazin-1-yl]-propyl}-hexahydro-pyrido[1,2-a]pyrazine-1,4-dione
326497-43-2 [RN]
AGN-PC-0MSXLD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-685/41280809 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 656.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±3.0 kJ/mol
    Flash Point: 350.7±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 126.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.55
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 20.97
    ACD/KOC (pH 7.4): 255.35
    Polar Surface Area: 56 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 55.7±5.0 dyne/cm
    Molar Volume: 369.2±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-013  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  16.63
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2009.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.572E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -13.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7870
   Biowin2 (Non-Linear Model)     :   0.8523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8433  (months      )
   Biowin4 (Primary Survey Model) :   3.3902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1940
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9351
 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):  5.61E-009 Pa (4.21E-011 mm Hg)
  Log Koa (Koawin est  ): 15.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  534 
       Octanol/air (Koa) model:  1.87E+003 
   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 = 307.8854 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.013 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    :  6.231E+004
      Log Koc:  4.795 

 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 = 1.102 (BCF = 12.66)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.752E+012  hours   (7.301E+010 days)
    Half-Life from Model Lake : 1.911E+013  hours   (7.964E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.000165        0.834        1000       
   Water     16.9            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


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