ChemSpider 2D Image | Diethyl 1,1'-(1,6-hexanediyl)bis(4,5-dioxo-3-pyrrolidinecarboxylate) | C20H28N2O8

Diethyl 1,1'-(1,6-hexanediyl)bis(4,5-dioxo-3-pyrrolidinecarboxylate)

  • Molecular FormulaC20H28N2O8
  • Average mass424.445 Da
  • Monoisotopic mass424.184570 Da
  • ChemSpider ID308003

More details:

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

1,1'-(1,6-Hexanediyl)bis(4,5-dioxo-3-pyrrolidinecarboxylate) de diéthyle [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1,1'-(1,6-hexanediyl)bis[4,5-dioxo-, diethyl ester [ACD/Index Name]
Diethyl 1,1'-(1,6-hexanediyl)bis(4,5-dioxo-3-pyrrolidinecarboxylate) [ACD/IUPAC Name]
Diethyl-1,1'-(1,6-hexandiyl)bis(4,5-dioxo-3-pyrrolidincarboxylat) [German] [ACD/IUPAC Name]
7596-14-7 [RN]
Diethyl 1,1'-(hexane-1,6-diyl)bis(4,5-dioxopyrrolidine-3-carboxylate)
ethyl 1-[6-(4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl)hexyl]-4,5-dioxopyrrolidine-3-carboxylate
ETHYL 1-[6-(4-ETHOXYCARBONYL-2,3-DIOXO-PYRROLIDIN-1-YL)HEXYL]-4,5-DIOXO-PYRROLIDINE-3-CARBOXYLATE

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

NSC405638 [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: 555.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.9±32.9 °C
Index of Refraction: 1.521
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.27
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.47
Polar Surface Area: 127 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 333.4±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) =  -2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-013  (Modified Grain method)
    Subcooled liquid VP: 1.63E-010 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):  1.003e+004
       log Kow used: -2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.979E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.32  (KowWin est)
  Log Kaw used:  -18.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3141
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4332  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1041  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8506
   Biowin6 (MITI Non-Linear Model):   0.6514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0683
 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):  2.17E-008 Pa (1.63E-010 mm Hg)
  Log Koa (Koawin est  ): 16.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  138 
       Octanol/air (Koa) model:  3.62E+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 =  68.2224 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.881 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    :  522.6
      Log Koc:  2.718 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.519E+017  hours   (6.33E+015 days)
    Half-Life from Model Lake : 1.657E+018  hours   (6.905E+016 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       1.04e-009       3.76         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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