ChemSpider 2D Image | (1-Acetyl-5-oxo-2-pyrrolidinyl)methyl acetate | C9H13NO4

(1-Acetyl-5-oxo-2-pyrrolidinyl)methyl acetate

  • Molecular FormulaC9H13NO4
  • Average mass199.204 Da
  • Monoisotopic mass199.084457 Da
  • ChemSpider ID3289045

More details:

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

(1-Acetyl-5-oxo-2-pyrrolidinyl)methyl acetate [ACD/IUPAC Name]
(1-Acetyl-5-oxo-2-pyrrolidinyl)methyl-acetat [German] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-acetyl-5-[(acetyloxy)methyl]- [ACD/Index Name]
Acétate de (1-acétyl-5-oxo-2-pyrrolidinyl)méthyle [French] [ACD/IUPAC Name]
(1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate
141807-57-0 [RN]
1-Acetyl-5-[(acetyloxy)methyl]-2-pyrrolidinone
5-ACETOXYMETHYL-N-ACETYL-2-PYRROLIDINONE
887352-10-5 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 319.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.1±3.0 kJ/mol
    Flash Point: 147.0±20.4 °C
    Index of Refraction: 1.482
    Molar Refractivity: 47.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.09
    ACD/LogD (pH 5.5): 0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 29.10
    ACD/LogD (pH 7.4): 0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.10
    Polar Surface Area: 64 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 165.1±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-006  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  1.655e+005
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7124e+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 :   2.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.602E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -8.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8269
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8992  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7893  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5654
   Biowin6 (MITI Non-Linear Model):   0.5082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6742
 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):  0.00757 Pa (5.68E-005 mm Hg)
  Log Koa (Koawin est  ): 7.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000396 
       Octanol/air (Koa) model:  5.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0141 
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  0.00044 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1027 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.83
      Log Koc:  1.035 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.587E-002  L/mol-sec
  Kb Half-Life at pH 8:     121.782  days   
  Kb Half-Life at pH 7:       3.334  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.547E+006  hours   (1.478E+005 days)
    Half-Life from Model Lake : 3.869E+007  hours   (1.612E+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       0.00555         9.13         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

    Click to predict properties on the Chemicalize site


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