ChemSpider 2D Image | 4-{2-[4-(4-Nitrobenzyl)-1-piperazinyl]ethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione | C22H26N4O4

4-{2-[4-(4-Nitrobenzyl)-1-piperazinyl]ethyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

  • Molecular FormulaC22H26N4O4
  • Average mass410.466 Da
  • Monoisotopic mass410.195404 Da
  • ChemSpider ID2169054

More details:

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

4,7-Methano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-[2-[4-[(4-nitrophenyl)methyl]-1-piperazinyl]ethyl]- [ACD/Index Name]
4-{2-[4-(4-Nitrobenzyl)-1-piperazinyl]ethyl}-4-azatricyclo[5.2.1.02,6]dec-8-en-3,5-dion [German] [ACD/IUPAC Name]
4-{2-[4-(4-Nitrobenzyl)-1-piperazinyl]ethyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione [ACD/IUPAC Name]
4-{2-[4-(4-Nitrobenzyl)-1-pipérazinyl]éthyl}-4-azatricyclo[5.2.1.02,6]déc-8-ène-3,5-dione [French] [ACD/IUPAC Name]
4-{2-[4-(4-Nitrobenzyl)piperazin-1-yl]ethyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
2-(2-(4-(4-nitrobenzyl)piperazin-1-yl)ethyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
361366-71-4 [RN]
4-(2-{4-[(4-nitrophenyl)methyl]piperazin-1-yl}ethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
4-(2-{4-[(4-nitrophenyl)methyl]piperazinyl}ethyl)-4-azatricyclo[5.2.1.0<2,6>]dec-8-ene-3,5-dione
MFCD02222375

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

AF-399/15127128 [DBID]
EU-0073010 [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: 611.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.4±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.63
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 12.51
    ACD/KOC (pH 7.4): 198.73
    Polar Surface Area: 90 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 309.1±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-014  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  100.4
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  352.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.938E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -16.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1634
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6129  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5711  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6295
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4541
 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):  4.27E-009 Pa (3.2E-011 mm Hg)
  Log Koa (Koawin est  ): 17.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  703 
       Octanol/air (Koa) model:  4.07E+004 
   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 = 284.7422 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.046 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 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    :  1.637E+005
      Log Koc:  5.214 

 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 = 0.228 (BCF = 1.69)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.963E+014  hours   (2.068E+013 days)
    Half-Life from Model Lake : 5.414E+015  hours   (2.256E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       9.22e-007       0.545        1000       
   Water     43.8            4.32e+003    1000       
   Soil      56.1            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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