ChemSpider 2D Image | 2,5-Dioxopyrrolidin-1-yl octanoate | C12H19NO4

2,5-Dioxopyrrolidin-1-yl octanoate

  • Molecular FormulaC12H19NO4
  • Average mass241.284 Da
  • Monoisotopic mass241.131409 Da
  • ChemSpider ID2781092

More details:






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

1-(Octanoyloxy)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(Octanoyloxy)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(Octanoyloxy)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
14464-30-3 [RN]
2,5-Dioxopyrrolidin-1-yl octanoate
2,5-Pyrrolidinedione, 1-[(1-oxooctyl)oxy]- [ACD/Index Name]
(2,5-Dioxopyrrolidin-1-yl) octanoate
(2,5-Dioxopyrrolidin-1-yl)octanoate
2,5 Dioxopyrrolidin-1-yl-octanoate
827-95-2 [RN]
More...

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

72915_FLUKA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 333.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.3±23.2 °C
Index of Refraction: 1.492
Molar Refractivity: 61.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.55
ACD/KOC (pH 5.5): 421.05
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.55
ACD/KOC (pH 7.4): 421.05
Polar Surface Area: 64 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 212.1±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-008  (Modified Grain method)
    Subcooled liquid VP: 2.64E-006 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):  5364
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2281.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.498E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -6.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7411
   Biowin2 (Non-Linear Model)     :   0.8063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9643  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3307
   Biowin6 (MITI Non-Linear Model):   0.2025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3547
 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):  0.000352 Pa (2.64E-006 mm Hg)
  Log Koa (Koawin est  ): 6.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00852 
       Octanol/air (Koa) model:  2.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  0.000171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8213 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  135.8
      Log Koc:  2.133 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.047E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.639  minutes
  Kb Half-Life at pH 7:      16.392  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.025E+004  hours   (2094 days)
    Half-Life from Model Lake : 5.483E+005  hours   (2.285E+004 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       0.37            9.94         1000       
   Water     38.6            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.075           3.24e+003    0          
     Persistence Time: 497 hr




                    

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