ChemSpider 2D Image | 1-[(4-Benzyl-1-piperazinyl)carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione | C22H28N2O3

1-[(4-Benzyl-1-piperazinyl)carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

  • Molecular FormulaC22H28N2O3
  • Average mass368.469 Da
  • Monoisotopic mass368.209991 Da
  • ChemSpider ID12095109

More details:

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

1-[(4-Benzyl-1-piperazinyl)carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptan-2,3-dion [German] [ACD/IUPAC Name]
1-[(4-Benzyl-1-piperazinyl)carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione [ACD/IUPAC Name]
1-[(4-Benzyl-1-pipérazinyl)carbonyl]-4,7,7-triméthylbicyclo[2.2.1]heptane-2,3-dione [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-2,3-dione, 1,7,7-trimethyl-4-[[4-(phenylmethyl)-1-piperazinyl]carbonyl]- [ACD/Index Name]
1-[(4-benzylpiperazin-1-yl)carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
4-(4-benzylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
889300-35-0 [RN]
MFCD08290621

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 511.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 214.7±22.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 101.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 10.24
    ACD/KOC (pH 5.5): 152.86
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.46
    ACD/KOC (pH 7.4): 290.37
    Polar Surface Area: 58 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 300.3±3.0 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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.15E-008 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):  182.7
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  318.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.704E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -15.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1533
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4615  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0345
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0344
 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):  4.2E-006 Pa (3.15E-008 mm Hg)
  Log Koa (Koawin est  ): 17.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  7.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.9195 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3665
      Log Koc:  3.564 

 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 = 0.579 (BCF = 3.79)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.122E+014  hours   (1.301E+013 days)
    Half-Life from Model Lake : 3.406E+015  hours   (1.419E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       8.64e-010       1.95         1000       
   Water     33              4.32e+003    1000       
   Soil      66.9            8.64e+003    1000       
   Sediment  0.096           3.89e+004    0          
     Persistence Time: 2.29e+003 hr

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