ChemSpider 2D Image | 1,4-Piperazinediylbis-2-oxo-2,1-ethanediyl bis(1-cyanocyclopentanecarboxylate) | C22H28N4O6

1,4-Piperazinediylbis-2-oxo-2,1-ethanediyl bis(1-cyanocyclopentanecarboxylate)

  • Molecular FormulaC22H28N4O6
  • Average mass444.481 Da
  • Monoisotopic mass444.200897 Da
  • ChemSpider ID10921711

More details:

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

1,4-Piperazindiylbis-2-oxo-2,1-ethandiyl-bis(1-cyancyclopentancarboxylat) [German] [ACD/IUPAC Name]
1,4-Piperazinediylbis-2-oxo-2,1-ethanediyl bis(1-cyanocyclopentanecarboxylate) [ACD/IUPAC Name]
Bis(1-cyanocyclopentanecarboxylate) de 1,4-pipérazinediylbis-2-oxo-2,1-éthanediyle [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-cyano-, 1,4-piperazinediylbis-2-oxo-2,1-ethanediyl ester [ACD/Index Name]
2-{4-[2-(1-CYANOCYCLOPENTANECARBONYLOXY)ACETYL]PIPERAZIN-1-YL}-2-OXOETHYL 1-CYANOCYCLOPENTANE-1-CARBOXYLATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 718.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 388.3±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 109.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.90
ACD/KOC (pH 5.5): 74.58
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.90
ACD/KOC (pH 7.4): 74.58
Polar Surface Area: 141 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 333.8±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-013  (Modified Grain method)
    Subcooled liquid VP: 7.32E-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):  366.8
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0522e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.205E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -18.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5507
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7999  (months      )
   Biowin4 (Primary Survey Model) :   3.6379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9446
   Biowin6 (MITI Non-Linear Model):   0.7893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0126
 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):  9.76E-009 Pa (7.32E-011 mm Hg)
  Log Koa (Koawin est  ): 19.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  307 
       Octanol/air (Koa) model:  4.92E+006 
   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 =  58.3171 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.201 Hrs
   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    :  2131
      Log Koc:  3.329 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.492E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.185  days   
  Kb Half-Life at pH 7:     321.849  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.674E+017  hours   (1.531E+016 days)
    Half-Life from Model Lake : 4.008E+018  hours   (1.67E+017 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       8.2e-010        4.4          1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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