ChemSpider 2D Image | 1-(9-Oxo-9H-fluoren-2-yl)-1H-pyrrole-2,5-dione | C17H9NO3

1-(9-Oxo-9H-fluoren-2-yl)-1H-pyrrole-2,5-dione

  • Molecular FormulaC17H9NO3
  • Average mass275.258 Da
  • Monoisotopic mass275.058258 Da
  • ChemSpider ID306046

More details:

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

1-(9-Oxo-9H-fluoren-2-yl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-(9-Oxo-9H-fluoren-2-yl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-(9-Oxo-9H-fluorén-2-yl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 1-(9-oxo-9H-fluoren-2-yl)- [ACD/Index Name]
1-(9-oxofluoren-2-yl)pyrrole-2,5-dione
7470-12-4 [RN]

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

NSC402371 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 515.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 256.7±16.6 °C
Index of Refraction: 1.729
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.59
ACD/KOC (pH 5.5): 303.33
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.59
ACD/KOC (pH 7.4): 303.33
Polar Surface Area: 54 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 73.1±3.0 dyne/cm
Molar Volume: 185.6±3.0 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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-011  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  10.86
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.838E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -9.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6233
   Biowin2 (Non-Linear Model)     :   0.2054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0809
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3709
 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):  5.33E-007 Pa (4E-009 mm Hg)
  Log Koa (Koawin est  ): 12.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63 
       Octanol/air (Koa) model:  0.404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0827 E-12 cm3/molecule-sec
      Half-Life =     1.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.131 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.5
      Log Koc:  2.381 

 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 = 0.341 (BCF = 2.192)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.369E+008  hours   (9.872E+006 days)
    Half-Life from Model Lake : 2.585E+009  hours   (1.077E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0112          24           1000       
   Water     16.7            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

Click to predict properties on the Chemicalize site


Advertisement