ChemSpider 2D Image | 1-{[(Tetrahydro-3-furanyloxy)carbonyl]oxy}-2,5-pyrrolidinedione | C9H11NO6

1-{[(Tetrahydro-3-furanyloxy)carbonyl]oxy}-2,5-pyrrolidinedione

  • Molecular FormulaC9H11NO6
  • Average mass229.187 Da
  • Monoisotopic mass229.058640 Da
  • ChemSpider ID11437912

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

1-{[(Tetrahydro-3-furanyloxy)carbonyl]oxy}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-{[(Tetrahydro-3-furanyloxy)carbonyl]oxy}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-{[(Tétrahydro-3-furanyloxy)carbonyl]oxy}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[[[(tetrahydro-3-furanyl)oxy]carbonyl]oxy]- [ACD/Index Name]
(2,5-dioxopyrrolidin-1-yl) oxolan-3-yl carbonate
(3S)-TETRAHYDROFURANYLSUCCINIMIDYL-CARBONATE
138499-08-8 [RN]
158851-95-7 [RN]
2,5-dioxopyrrolidin-1-yl (tetrahydrofuran-3-yl) carbonate
2,5-DIOXOPYRROLIDIN-1-YL OXOLAN-3-YL CARBONATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 338.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 158.7±30.7 °C
    Index of Refraction: 1.536
    Molar Refractivity: 49.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.58
    ACD/LogD (pH 5.5): -0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.52
    ACD/LogD (pH 7.4): -0.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.52
    Polar Surface Area: 82 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 57.0±5.0 dyne/cm
    Molar Volume: 157.3±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) =  -2.24
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  425.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  161.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.88E-008  (Modified Grain method)
        Subcooled liquid VP: 1.98E-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):  1e+006
           log Kow used: -2.24 (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:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.34E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.376E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.24  (KowWin est)
      Log Kaw used:  -9.261  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.021
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2911
       Biowin2 (Non-Linear Model)     :   0.0247
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6840  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5073  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1428
       Biowin6 (MITI Non-Linear Model):   0.0413
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0182
     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):  0.000264 Pa (1.98E-006 mm Hg)
      Log Koa (Koawin est  ): 7.021
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0114 
           Octanol/air (Koa) model:  2.58E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.291 
           Mackay model           :  0.476 
           Octanol/air (Koa) model:  0.000206 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  33.0457 E-12 cm3/molecule-sec
          Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.884 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: -2.24 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.615E+007  hours   (2.756E+006 days)
        Half-Life from Model Lake : 7.216E+008  hours   (3.007E+007 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       0.000284        7.77         1000       
       Water     46.5            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0892          8.1e+003     0          
         Persistence Time: 972 hr
    
    
    
    
                        

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