ChemSpider 2D Image | 2-((4-(naphth-1-yl)piperazin-1-yl)methyl)-1,4-dioxoperhydropyrrolo(1,2-a)pyrazine | C22H26N4O2

2-((4-(naphth-1-yl)piperazin-1-yl)methyl)-1,4-dioxoperhydropyrrolo(1,2-a)pyrazine

  • Molecular FormulaC22H26N4O2
  • Average mass378.467 Da
  • Monoisotopic mass378.205566 Da
  • ChemSpider ID8492979

More details:






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

2-((4-(naphth-1-yl)piperazin-1-yl)methyl)-1,4-dioxoperhydropyrrolo(1,2-a)pyrazine
2-{[4-(1-Naphthyl)-1-piperazinyl]methyl}hexahydropyrrolo[1,2-a]pyrazin-1,4-dion [German] [ACD/IUPAC Name]
2-{[4-(1-Naphthyl)-1-piperazinyl]methyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione [ACD/IUPAC Name]
2-{[4-(1-Naphtyl)-1-pipérazinyl]méthyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione [French] [ACD/IUPAC Name]
2-{[4-(naphthalen-1-yl)piperazin-1-yl]methyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-2-[[4-(1-naphthalenyl)-1-piperazinyl]methyl]- [ACD/Index Name]
2-(4-Naphthalen-1-yl-piperazin-1-ylmethyl)-hexahydro-pyrrolo[1,2-a]pyrazine-1,4-dione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 641.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 303.0±23.9 °C
Index of Refraction: 1.699
Molar Refractivity: 109.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.89
ACD/KOC (pH 5.5): 28.48
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.06
ACD/KOC (pH 7.4): 256.86
Polar Surface Area: 47 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 283.6±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-013  (Modified Grain method)
    Subcooled liquid VP: 1.72E-010 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):  1588
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -11.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5771
   Biowin2 (Non-Linear Model)     :   0.1933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7448  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1365  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0530
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0121
 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):  2.29E-008 Pa (1.72E-010 mm Hg)
  Log Koa (Koawin est  ): 12.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  131 
       Octanol/air (Koa) model:  0.277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 379.7039 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.282 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    :  1.478E+005
      Log Koc:  5.170 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.7E+010  hours   (7.084E+008 days)
    Half-Life from Model Lake : 1.855E+011  hours   (7.727E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00445         0.676        1000       
   Water     52.4            4.32e+003    1000       
   Soil      47.5            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 1.44e+003 hr




                    

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