ChemSpider 2D Image | 2-[1,4-Dioxo-2-(2-phenylethyl)-1,3,4,6,7,8-hexahydro-2H-pyrido[1,2-a]pyrazin-9-yl]-1,4-phenylene diacetate | C26H26N2O6

2-[1,4-Dioxo-2-(2-phenylethyl)-1,3,4,6,7,8-hexahydro-2H-pyrido[1,2-a]pyrazin-9-yl]-1,4-phenylene diacetate

  • Molecular FormulaC26H26N2O6
  • Average mass462.494 Da
  • Monoisotopic mass462.179077 Da
  • ChemSpider ID1238011

More details:

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

2-[1,4-Dioxo-2-(2-phenylethyl)-1,3,4,6,7,8-hexahydro-2H-pyrido[1,2-a]pyrazin-9-yl]-1,4-phenylen-diacetat [German] [ACD/IUPAC Name]
2-[1,4-Dioxo-2-(2-phenylethyl)-1,3,4,6,7,8-hexahydro-2H-pyrido[1,2-a]pyrazin-9-yl]-1,4-phenylene diacetate [ACD/IUPAC Name]
2H-Pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione, 9-[2,5-bis(acetyloxy)phenyl]-7,8-dihydro-2-(2-phenylethyl)- [ACD/Index Name]
Diacétate de 2-[1,4-dioxo-2-(2-phényléthyl)-1,3,4,6,7,8-hexahydro-2H-pyrido[1,2-a]pyrazin-9-yl]-1,4-phénylène [French] [ACD/IUPAC Name]
2-(1,4-dioxo-2-phenethyl-2,3,4,6,7,8-hexahydro-1H-pyrido[1,2-a]pyrazin-9-yl)-1,4-phenylene diacetate
2-[1,4-dioxo-2-(2-phenylethyl)-1,3,4,6,7,8-hexahydro-2H-pyrido[1,2-a]pyrazin-9-yl]benzene-1,4-diyl diacetate
4-acetyloxy-2-[1,4-dioxo-2-(2-phenylethyl)(5,6,7,8-tetrahydro-3H-pyridino[1,2-a]1,4-diazaperhydroin-9-yl)]phenyl acetate
696644-17-4 [RN]
Acetic acid 4-acetoxy-2-(1,4-dioxo-2-phenethyl-1,3,4,6,7,8-hexahydro-2H-pyrido[1,2-a]pyrazin-9-yl)-phenyl ester

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

A3478/0147523 [DBID]
EU-0048567 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 725.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 105.9±3.0 kJ/mol
    Flash Point: 392.5±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 123.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.43
    ACD/KOC (pH 5.5): 291.04
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.43
    ACD/KOC (pH 7.4): 291.04
    Polar Surface Area: 93 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 62.5±5.0 dyne/cm
    Molar Volume: 344.9±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-014  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  1.604
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.232 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -12.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4788
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9856  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4161
   Biowin6 (MITI Non-Linear Model):   0.1288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2362
 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):  2.03E-009 Pa (1.52E-011 mm Hg)
  Log Koa (Koawin est  ): 16.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+003 
       Octanol/air (Koa) model:  2.48E+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 =  66.4211 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.932 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  3.706E+004
      Log Koc:  4.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.493E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.785  days   
  Kb Half-Life at pH 7:      17.854  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.905 (BCF = 80.28)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.167E+011  hours   (9.03E+009 days)
    Half-Life from Model Lake : 2.364E+012  hours   (9.851E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00444         1.32         1000       
   Water     12.3            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.672           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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