ChemSpider 2D Image | 2-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione | C19H13NO3

2-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione

  • Molecular FormulaC19H13NO3
  • Average mass303.311 Da
  • Monoisotopic mass303.089539 Da
  • ChemSpider ID4298746

More details:

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

1H-Benz[f]isoindole-1,3(2H)-dione, 2-(4-methoxyphenyl)- [ACD/Index Name]
2-(4-methoxyphenyl)-1H,2H,3H-benzo[f]isoindole-1,3-dione
2-(4-Methoxyphenyl)-1H-benzo[f]isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-1H-benzo[f]isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-1H-benzo[f]isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)benzo[f]isoindole-1,3-dione
130284-81-0 [RN]
2-(4-Methoxy-phenyl)-benzo[f]isoindole-1,3-dione
STK366593

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

ZINC00196673 [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: 530.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.7±30.7 °C
Index of Refraction: 1.697
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 529.37
ACD/KOC (pH 5.5): 3083.47
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 538.90
ACD/KOC (pH 7.4): 3138.96
Polar Surface Area: 47 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 224.9±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  19.15
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.564E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -7.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7351
   Biowin2 (Non-Linear Model)     :   0.7211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0876
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0198
 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):  3.73E-007 Pa (2.8E-009 mm Hg)
  Log Koa (Koawin est  ): 11.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04 
       Octanol/air (Koa) model:  0.036 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.742 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3783 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  563.7
      Log Koc:  2.751 

 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 = 1.813 (BCF = 65.07)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.354E+006  hours   (1.398E+005 days)
    Half-Life from Model Lake : 3.659E+007  hours   (1.525E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.219           12.6         1000       
   Water     15              900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.618           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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