ChemSpider 2D Image | Diethyl 4,4'-(3,4-dioxo-1-cyclobutene-1,2-diyl)di(1-piperazinecarboxylate) | C18H26N4O6

Diethyl 4,4'-(3,4-dioxo-1-cyclobutene-1,2-diyl)di(1-piperazinecarboxylate)

  • Molecular FormulaC18H26N4O6
  • Average mass394.422 Da
  • Monoisotopic mass394.185242 Da
  • ChemSpider ID17322768

More details:

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

1-Piperazinecarboxylic acid, 4,4'-(3,4-dioxo-1-cyclobutene-1,2-diyl)bis-, diethyl ester [ACD/Index Name]
4,4'-(3,4-Dioxo-1-cyclobutène-1,2-diyl)di(1-pipérazinecarboxylate) de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4,4'-(3,4-dioxo-1-cyclobutene-1,2-diyl)di(1-piperazinecarboxylate) [ACD/IUPAC Name]
Diethyl-4,4'-(3,4-dioxo-1-cyclobuten-1,2-diyl)di(1-piperazincarboxylat) [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 520.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 268.7±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.19
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.98
ACD/KOC (pH 5.5): 56.64
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.98
ACD/KOC (pH 7.4): 56.65
Polar Surface Area: 100 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 285.9±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-010  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  1013
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.997E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -17.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3083
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7245  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4604
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3809
 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):  6.75E-006 Pa (5.06E-008 mm Hg)
  Log Koa (Koawin est  ): 17.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.445 
       Octanol/air (Koa) model:  1.79E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.7527 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.5
      Log Koc:  2.095 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.156E-015  L/mol-sec
  Kb Half-Life at pH 8: 4.260E+012  years  
  Kb Half-Life at pH 7: 4.260E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.948E+016  hours   (8.115E+014 days)
    Half-Life from Model Lake : 2.125E+017  hours   (8.853E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.32e-011       1.11         1000       
   Water     52.6            4.32e+003    1000       
   Soil      47.3            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.54e+003 hr

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