ChemSpider 2D Image | 1-{[(2-Oxo-2H-chromen-3-yl)carbonyl]oxy}-2,5-pyrrolidinedione | C14H9NO6

1-{[(2-Oxo-2H-chromen-3-yl)carbonyl]oxy}-2,5-pyrrolidinedione

  • Molecular FormulaC14H9NO6
  • Average mass287.224 Da
  • Monoisotopic mass287.042999 Da
  • ChemSpider ID113268

More details:






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

1-{[(2-Oxo-2H-chromen-3-yl)carbonyl]oxy}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-{[(2-Oxo-2H-chromen-3-yl)carbonyl]oxy}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-{[(2-Oxo-2H-chromén-3-yl)carbonyl]oxy}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-{[(2-Oxo-2H-chromen-3-yl)carbonyl]oxy}pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-(((2-oxo-2H-1-benzopyran-3-yl)carbonyl)oxy)-
2,5-Pyrrolidinedione, 1-[[(2-oxo-2H-1-benzopyran-3-yl)carbonyl]oxy]- [ACD/Index Name]
(2,5-Dioxopyrrolidin-1-yl) 2-oxochromene-3-carboxylate
(2,5-Dioxopyrrolidin-1-yl)2-oxochromene-3-carboxylate
(2,5-DIOXOPYRROLIDIN-1-YL)-2-OXOCHROMENE-3-CARBOXYLATE
148627-84-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 491.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 250.7±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 67.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 46.75
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 46.75
Polar Surface Area: 90 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 183.5±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) =  -1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-011  (Modified Grain method)
    Subcooled liquid VP: 3.74E-009 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):  2.281e+005
       log Kow used: -1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.043E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (KowWin est)
  Log Kaw used:  -11.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7850
   Biowin2 (Non-Linear Model)     :   0.9530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2799
   Biowin6 (MITI Non-Linear Model):   0.0880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3127
 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):  4.99E-007 Pa (3.74E-009 mm Hg)
  Log Koa (Koawin est  ): 9.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.0889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0327 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.136 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.25
      Log Koc:  1.840 

 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: -1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.063E+009  hours   (2.109E+008 days)
    Half-Life from Model Lake : 5.523E+010  hours   (2.301E+009 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       0.000984        5.07         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 971 hr




                    

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