ChemSpider 2D Image | Succinimide | C4H5NO2


  • Molecular FormulaC4H5NO2
  • Average mass99.088 Da
  • Monoisotopic mass99.032028 Da
  • ChemSpider ID10955

More details:

Featured data source

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

123-56-8 [RN]
2,5-Pyrrolidindion [German] [ACD/IUPAC Name]
2,5-pyrrolidinedione [ACD/Index Name] [ACD/IUPAC Name]
2,5-Pyrrolidinedione [French] [ACD/Index Name] [ACD/IUPAC Name]
succinic acid imide
Succinimide [Wiki]

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

AI3-08539 [DBID]
BRN 0108440 [DBID]
C07273 [DBID]
MFCD00005495 [DBID]
NSC 11204 [DBID]
NSC11204 [DBID]
NSC13114 [DBID]
NSC17036 [DBID]
NSC49152 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 248.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.4±6.0 kJ/mol
Flash Point: 104.1±22.6 °C
Index of Refraction: 1.606
Molar Refractivity: 23.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.63
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.98
ACD/LogD (pH 7.4): -3.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 67.2±7.0 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) =  -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000358  (Modified Grain method)
    MP  (exp database):  126.5 deg C
    BP  (exp database):  288 deg C
    VP  (exp database):  7.50E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000757 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.272e+005
       log Kow used: -0.85 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.96e+005 mg/L (21 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  196000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.442E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (KowWin est)
  Log Kaw used:  -5.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7004
   Biowin2 (Non-Linear Model)     :   0.8322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9802  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4568
   Biowin6 (MITI Non-Linear Model):   0.5345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 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):  0.101 Pa (0.000757 mm Hg)
  Log Koa (Koawin est  ): 5.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E-005 
       Octanol/air (Koa) model:  3.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00107 
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  2.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9969 E-12 cm3/molecule-sec
      Half-Life =     1.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.614
      Log Koc:  0.749 

 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: -0.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.304E+004  hours   (959.9 days)
    Half-Life from Model Lake : 2.514E+005  hours   (1.047E+004 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       0.502           28.5         1000       
   Water     40.4            360          1000       
   Soil      59              720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 520 hr


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