ChemSpider 2D Image | 2,3-Pyrrolidinedione | C4H5NO2

2,3-Pyrrolidinedione

  • Molecular FormulaC4H5NO2
  • Average mass99.088 Da
  • Monoisotopic mass99.032028 Da
  • ChemSpider ID10537879

More details:

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

2,3-Pyrrolidindion [German] [ACD/IUPAC Name]
2,3-Pyrrolidinedione [ACD/Index Name] [ACD/IUPAC Name]
2,3-Pyrrolidinedione [French] [ACD/Index Name] [ACD/IUPAC Name]
"PYRROLIDINE-2,3-DIONE"|"PYRROLIDINE-2,3-DIONE"
[36069-76-8] [RN]
36069-76-8 [RN]
MFCD14582857 [MDL number]
pyrrolidine-2,3-dione
pyrrolidinedione

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

CCRIS 4693 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.479
Molar Refractivity: 22.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.64
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.09
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.09
Polar Surface Area: 46 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 77.7±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) =  -2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00122  (Modified Grain method)
    Subcooled liquid VP: 0.00452 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):  1e+006
       log Kow used: -2.14 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.591E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.14  (KowWin est)
  Log Kaw used:  -8.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9105
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9260  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9102  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5834
   Biowin6 (MITI Non-Linear Model):   0.7357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0282
 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):  0.603 Pa (0.00452 mm Hg)
  Log Koa (Koawin est  ): 6.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98E-006 
       Octanol/air (Koa) model:  1.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00018 
       Mackay model           :  0.000398 
       Octanol/air (Koa) model:  8.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6096 E-12 cm3/molecule-sec
      Half-Life =     0.685 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+007  hours   (5.634E+005 days)
    Half-Life from Model Lake : 1.475E+008  hours   (6.147E+006 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       0.00102         16.4         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement