ChemSpider 2D Image | 1-{[(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-7-yl)carbonyl]oxy}-2,5-pyrrolidinedione | C25H15NO9

1-{[(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-7-yl)carbonyl]oxy}-2,5-pyrrolidinedione

  • Molecular FormulaC25H15NO9
  • Average mass473.388 Da
  • Monoisotopic mass473.074677 Da
  • ChemSpider ID9538396

More details:

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

1-{[(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-7-yl)carbonyl]oxy}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-{[(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-7-yl)carbonyl]oxy}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-{[(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-7-yl)carbonyl]oxy}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-7-yl)carbonyl]oxy]- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 786.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.4±3.0 kJ/mol
Flash Point: 429.6±35.7 °C
Index of Refraction: 1.790
Molar Refractivity: 115.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.73
ACD/KOC (pH 5.5): 261.41
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.50
ACD/KOC (pH 7.4): 257.91
Polar Surface Area: 140 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 105.7±5.0 dyne/cm
Molar Volume: 271.6±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  767.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-021  (Modified Grain method)
    Subcooled liquid VP: 4.03E-018 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):  82.55
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.602E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -21.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8760
   Biowin2 (Non-Linear Model)     :   0.9375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1358  (months      )
   Biowin4 (Primary Survey Model) :   3.3968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1522
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0857
 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):  5.37E-016 Pa (4.03E-018 mm Hg)
  Log Koa (Koawin est  ): 22.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E+009 
       Octanol/air (Koa) model:  2.66E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.7769 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.629E+005
      Log Koc:  5.420 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+020  hours   (4.915E+018 days)
    Half-Life from Model Lake : 1.287E+021  hours   (5.361E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.69e-005       1.17         1000       
   Water     46.3            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement