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Search term: 5391-39-9 (Found by approved synonym)
ChemSpider 2D Image | N-ACETYLIMIDAZOLIDINONE | C5H8N2O2

N-ACETYLIMIDAZOLIDINONE

  • Molecular FormulaC5H8N2O2
  • Average mass128.129 Da
  • Monoisotopic mass128.058578 Da
  • ChemSpider ID71670

More details:

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

1-Acetyl-2-imidazolidinon [German] [ACD/IUPAC Name]
1-Acetyl-2-imidazolidinone [ACD/IUPAC Name]
1-Acétyl-2-imidazolidinone [French] [ACD/IUPAC Name]
1-Acetylimidazolidin-2-one
1-Acetyl-imidazolidin-2-one
226-388-3 [EINECS]
2-Imidazolidinone, 1-acetyl- [ACD/Index Name]
5391-39-9 [RN]
MFCD00988254 [MDL number]
N-Acetyl-2-Imidazolidinone
More...

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

I618FH9ZLM [DBID]
EU-0067124 [DBID]
UNII:I618FH9ZLM [DBID]
ZINC00236535 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.493
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.95
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.46
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.46
Polar Surface Area: 49 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 103.6±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000499 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):  1.09e+004
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7965.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.311E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -8.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.7666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9160  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3708
   Biowin6 (MITI Non-Linear Model):   0.3361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5165
 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):  0.0665 Pa (0.000499 mm Hg)
  Log Koa (Koawin est  ): 7.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E-005 
       Octanol/air (Koa) model:  9.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00163 
       Mackay model           :  0.00359 
       Octanol/air (Koa) model:  0.000762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1310 E-12 cm3/molecule-sec
      Half-Life =     1.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.639
      Log Koc:  0.883 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.894E+006  hours   (1.206E+005 days)
    Half-Life from Model Lake : 3.157E+007  hours   (1.315E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00539         31.6         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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