ChemSpider 2D Image | 4-phenyl-2H-benzo[f]isoindole-1,3-dione | C18H11NO2

4-phenyl-2H-benzo[f]isoindole-1,3-dione

  • Molecular FormulaC18H11NO2
  • Average mass273.285 Da
  • Monoisotopic mass273.078979 Da
  • ChemSpider ID194574

More details:

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

1H-Benz[f]isoindole-1,3(2H)-dione, 4-phenyl- [ACD/Index Name]
4-phenyl-1H,2H,3H-benzo[f]isoindole-1,3-dione
4-Phenyl-1H-benzo[f]isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
4-Phenyl-1H-benzo[f]isoindole-1,3(2H)-dione [ACD/IUPAC Name]
4-Phényl-1H-benzo[f]isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
4-phenyl-2H-benzo[f]isoindole-1,3-dione
4-Phenyl-benzo[f]isoindole-1,3-dione
75258-83-2 [RN]
MFCD00717776 [MDL number]
STK019195

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

BIM-0020777.P001 [DBID]
CBMicro_020716 [DBID]
NSC12102 [DBID]
ZINC00431604 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.699
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 567.60
ACD/KOC (pH 5.5): 3257.85
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 562.76
ACD/KOC (pH 7.4): 3230.06
Polar Surface Area: 46 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 207.0±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  4.207
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.769E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -8.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7455
   Biowin2 (Non-Linear Model)     :   0.7165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0187
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1000
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 12.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1333 E-12 cm3/molecule-sec
      Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.078 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    :  4739
      Log Koc:  3.676 

 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 = 2.563 (BCF = 365.7)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.264E+007  hours   (5.265E+005 days)
    Half-Life from Model Lake : 1.378E+008  hours   (5.743E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.259           14.2         1000       
   Water     13.6            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  5.6             8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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