ChemSpider 2D Image | 1-Ethyl-2,5-dioxo-3-pyrrolidinyl acetate | C8H11NO4

1-Ethyl-2,5-dioxo-3-pyrrolidinyl acetate

  • Molecular FormulaC8H11NO4
  • Average mass185.177 Da
  • Monoisotopic mass185.068802 Da
  • ChemSpider ID11709184

More details:






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

1-Ethyl-2,5-dioxo-3-pyrrolidinyl acetate [ACD/IUPAC Name]
1-Ethyl-2,5-dioxo-3-pyrrolidinyl-acetat [German] [ACD/IUPAC Name]
1-ethyl-2,5-dioxopyrrolidin-3-yl acetate
2,5-Pyrrolidinedione, 3-(acetyloxy)-1-ethyl- [ACD/Index Name]
Acétate de 1-éthyl-2,5-dioxo-3-pyrrolidinyle [French] [ACD/IUPAC Name]
(1-ethyl-2,5-dioxopyrrolidin-3-yl) acetate
857493-95-9 [RN]
Acetic acid 1-ethyl-2,5-dioxo-pyrrolidin-3-yl ester
C8H11NO4
MFCD05885172

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 305.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 138.3±25.9 °C
Index of Refraction: 1.496
Molar Refractivity: 43.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.42
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.59
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.59
Polar Surface Area: 64 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 147.3±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-006  (Modified Grain method)
    Subcooled liquid VP: 4.25E-005 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):  1.039e+004
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4098e+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 :   1.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.777E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -7.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8336
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9302  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8095  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5874
   Biowin6 (MITI Non-Linear Model):   0.5502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7942
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00567 Pa (4.25E-005 mm Hg)
  Log Koa (Koawin est  ): 8.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000529 
       Octanol/air (Koa) model:  3.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0188 
       Mackay model           :  0.0406 
       Octanol/air (Koa) model:  0.00255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5980 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.425E+005  hours   (2.677E+004 days)
    Half-Life from Model Lake : 7.009E+006  hours   (2.921E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0281          9.65         1000       
   Water     36.1            360          1000       
   Soil      63.8            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 591 hr




                    

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