ChemSpider 2D Image | 1,4-Phenylene bis[(2,5-dioxo-1-pyrrolidinyl)acetate] | C18H16N2O8

1,4-Phenylene bis[(2,5-dioxo-1-pyrrolidinyl)acetate]

  • Molecular FormulaC18H16N2O8
  • Average mass388.328 Da
  • Monoisotopic mass388.090668 Da
  • ChemSpider ID1238968

More details:

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

1,4-Phenylen-bis[(2,5-dioxo-1-pyrrolidinyl)acetat] [German] [ACD/IUPAC Name]
1,4-Phenylene bis[(2,5-dioxo-1-pyrrolidinyl)acetate] [ACD/IUPAC Name]
1,4-Phenylene bis[(2,5-dioxopyrrolidin-1-yl)acetate]
1-Pyrrolidineacetic acid, 2,5-dioxo-, 1,4-phenylene ester [ACD/Index Name]
Bis[(2,5-dioxo-1-pyrrolidinyl)acétate] de 1,4-phénylène [French] [ACD/IUPAC Name]
4-[2-(2,5-dioxoazolidinyl)acetyloxy]phenyl 2-(2,5-dioxoazolidinyl)acetate
benzene-1,4-diyl bis[(2,5-dioxopyrrolidin-1-yl)acetate]

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

A0404/0018633 [DBID]
ZINC01424145 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 688.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 370.3±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.98
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.98
Polar Surface Area: 127 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 262.3±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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.29E-012 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):  1475
       log Kow used: -1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3407e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.023E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -17.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9110
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4549
   Biowin6 (MITI Non-Linear Model):   0.1814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3700
 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):  1.72E-010 Pa (1.29E-012 mm Hg)
  Log Koa (Koawin est  ): 16.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+004 
       Octanol/air (Koa) model:  4.46E+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 =  40.8451 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.142 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    :  1668
      Log Koc:  3.222 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.135E+001  L/mol-sec
  Kb Half-Life at pH 8:       9.019  hours  
  Kb Half-Life at pH 7:       3.758  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+016  hours   (4.292E+014 days)
    Half-Life from Model Lake : 1.124E+017  hours   (4.683E+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       2.31e-006       6.29         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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