ChemSpider 2D Image | 4,4'-[1,4-Piperazinediylbis(methylene)]bis(4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione) | C24H28N4O4

4,4'-[1,4-Piperazinediylbis(methylene)]bis(4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione)

  • Molecular FormulaC24H28N4O4
  • Average mass436.504 Da
  • Monoisotopic mass436.211060 Da
  • ChemSpider ID2708602

More details:

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

4,4'-(1,4-Piperazindiyldimethylen)bis(4-azatricyclo[5.2.1.02,6]dec-8-en-3,5-dion) [German] [ACD/IUPAC Name]
4,4'-(1,4-Pipérazinediyldiméthylène)bis(4-azatricyclo[5.2.1.02,6]déc-8-ène-3,5-dione) [French] [ACD/IUPAC Name]
4,4'-[1,4-Piperazinediylbis(methylene)]bis(4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione) [ACD/IUPAC Name]
4,4'-[Piperazine-1,4-diylbis(methylene)]bis(4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione)
4,7-Methano-1H-isoindole-1,3(2H)-dione, 2,2'-[1,4-piperazinediylbis(methylene)]bis[3a,4,7,7a-tetrahydro- [ACD/Index Name]
2,2'-(piperazine-1,4-diylbis(methylene))bis(3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione)
2,2'-(piperazine-1,4-diyldimethanediyl)bis(3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione)
30466-68-3 [RN]
4-({4-[(3,5-dioxo-4-azatricyclo[5.2.1.0<2,6>]dec-8-en-4-yl)methyl]piperazinyl}methyl)-4-azatricyclo[5.2.1.0<2,6>]dec-8-ene-3,5-dione

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

A2205/0092837 [DBID]
ChemDiv1_018173 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.651
    Molar Refractivity: 113.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.92
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.96
    ACD/KOC (pH 7.4): 55.65
    Polar Surface Area: 81 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 309.4±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) =  -1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-017  (Modified Grain method)
    Subcooled liquid VP: 5.76E-014 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):  1029
       log Kow used: -1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10725 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 :   1.90E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.25  (KowWin est)
  Log Kaw used:  -17.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1292
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7249  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6420  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4147
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9602
 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):  7.68E-012 Pa (5.76E-014 mm Hg)
  Log Koa (Koawin est  ): 15.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E+005 
       Octanol/air (Koa) model:  1.78E+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 = 416.6032 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.485 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   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    :  1.792E+006
      Log Koc:  6.253 

 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: -1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.438E+015  hours   (2.683E+014 days)
    Half-Life from Model Lake : 7.023E+016  hours   (2.926E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.56e-005       0.325        1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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