ChemSpider 2D Image | Benzyl 5-{[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl}-3-pyridinyl carbonate | C18H14N2O7

Benzyl 5-{[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl}-3-pyridinyl carbonate

  • Molecular FormulaC18H14N2O7
  • Average mass370.313 Da
  • Monoisotopic mass370.080109 Da
  • ChemSpider ID1139530

More details:

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

Benzyl 5-{[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl}-3-pyridinyl carbonate [ACD/IUPAC Name]
benzyl 5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}pyridin-3-yl carbonate
Benzyl-5-{[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl}-3-pyridinylcarbonat [German] [ACD/IUPAC Name]
Carbonate de benzyle et de 5-{[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl}-3-pyridinyle [French] [ACD/IUPAC Name]
Carbonic acid, 5-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-3-pyridinyl phenylmethyl ester [ACD/Index Name]
(2,5-DIOXOPYRROLIDIN-1-YL) 5-PHENYLMETHOXYCARBONYLOXYPYRIDINE-3-CARBOXYLATE
2,5-dioxopyrrolidin-1-yl 5-(((benzyloxy)carbonyl)oxy)nicotinate
282108-53-6 [RN]
5488-97-1 [RN]
5-Benzyloxycarbonyloxy-nicotinic acid 2,5-dioxo-pyrrolidin-1-yl ester

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 566.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.5±32.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 89.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.60
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.94
    ACD/KOC (pH 5.5): 124.62
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.94
    ACD/KOC (pH 7.4): 124.63
    Polar Surface Area: 112 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 71.8±5.0 dyne/cm
    Molar Volume: 250.9±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) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-013  (Modified Grain method)
    Subcooled liquid VP: 2E-010 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):  911.9
       log Kow used: -0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.666E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -12.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5448
   Biowin2 (Non-Linear Model)     :   0.1102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1886  (months      )
   Biowin4 (Primary Survey Model) :   3.2996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3736
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6845
 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):  2.67E-008 Pa (2E-010 mm Hg)
  Log Koa (Koawin est  ): 12.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  0.407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9972 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3361
      Log Koc:  3.527 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.246E+003  L/mol-sec
  Kb Half-Life at pH 8:       2.720  minutes
  Kb Half-Life at pH 7:      27.205  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.832E+011  hours   (1.597E+010 days)
    Half-Life from Model Lake : 4.181E+012  hours   (1.742E+011 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       0.000258        10.3         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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