ChemSpider 2D Image | 2'-(3-Methylphenyl)-1,3-dihydro-1'H-2,5'-biisoindole-1',3'(2'H)-dione | C23H18N2O2

2'-(3-Methylphenyl)-1,3-dihydro-1'H-2,5'-biisoindole-1',3'(2'H)-dione

  • Molecular FormulaC23H18N2O2
  • Average mass354.401 Da
  • Monoisotopic mass354.136841 Da
  • ChemSpider ID890211

More details:

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

[2,5'-Bi-2H-isoindole]-1',3'-dione, 1,3-dihydro-2'-(3-methylphenyl)- [ACD/Index Name]
2'-(3-Methylphenyl)-1,3-dihydro-1'H-2,5'-biisoindol-1',3'(2'H)-dion [German] [ACD/IUPAC Name]
2'-(3-Methylphenyl)-1,3-dihydro-1'H-2,5'-biisoindole-1',3'(2'H)-dione [ACD/IUPAC Name]
2'-(3-Méthylphényl)-1,3-dihydro-1'H-2,5'-biisoindole-1',3'(2'H)-dione [French] [ACD/IUPAC Name]
2-(3-methylphenyl)-5-(isoindolin-2-yl)-1H-isoindole-1,3(2H)-dione
298218-31-2 [RN]
2'-m-Tolyl-1,3-dihydro-[2,5']biisoindolyl-1',3'-dione
5-(1,3-dihydroisoindol-2-yl)-2-(3-methylphenyl)isoindole-1,3-dione
5-isoindolin-2-yl-2-(3-methylphenyl)benzo[c]azolidine-1,3-dione
5-isoindolin-2-yl-2-(3-methylphenyl)benzo[c]azoline-1,3-dione
More...

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

A1343/0060638 [DBID]
AG-205/11115152 [DBID]
ZINC00705648 [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: 600.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 285.0±26.6 °C
Index of Refraction: 1.693
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 590.07
ACD/KOC (pH 5.5): 3349.77
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 590.07
ACD/KOC (pH 7.4): 3349.77
Polar Surface Area: 41 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 267.4±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-013  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  1.896
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -8.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4282
   Biowin2 (Non-Linear Model)     :   0.0248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0863  (months      )
   Biowin4 (Primary Survey Model) :   2.9799  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4066
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6749
 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):  2.85E-008 Pa (2.14E-010 mm Hg)
  Log Koa (Koawin est  ): 13.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  2.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.8836 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.212 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    :  1.483E+004
      Log Koc:  4.171 

 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 = 2.444 (BCF = 278.3)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.037E+007  hours   (1.682E+006 days)
    Half-Life from Model Lake : 4.404E+008  hours   (1.835E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0536          2.42         1000       
   Water     12.3            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  4.48            1.3e+004     0          
     Persistence Time: 1.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement