ChemSpider 2D Image | 2-[(2-Methyl-1H-indol-5-yl)methyl]-1H-isoindole-1,3(2H)-dione | C18H14N2O2

2-[(2-Methyl-1H-indol-5-yl)methyl]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC18H14N2O2
  • Average mass290.316 Da
  • Monoisotopic mass290.105530 Da
  • ChemSpider ID288428

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-[(2-methyl-1H-indol-5-yl)methyl]- [ACD/Index Name]
2-[(2-Methyl-1H-indol-5-yl)methyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(2-Methyl-1H-indol-5-yl)methyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[(2-Méthyl-1H-indol-5-yl)méthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
58867-56-4 [RN]
2-((2-methyl-1H-indol-5-yl)methyl)isoindoline-1,3-dione
2-(2-Methyl-1H-indol-5-ylmethyl)-isoindole-1,3-dione
2-[(2-methyl-1H-indol-5-yl)methyl]isoindole-1,3-dione
AC1L6WWD
AGN-PC-0JM4DC
More...

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

MLS000089477 [DBID]
MLS000102127 [DBID]
NSC294934 [DBID]
SMR000016553 [DBID]
ZINC01566812 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 514.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 265.0±26.8 °C
Index of Refraction: 1.733
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 288.67
ACD/KOC (pH 5.5): 2007.98
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 288.67
ACD/KOC (pH 7.4): 2007.98
Polar Surface Area: 53 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 209.6±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-012  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  7.551
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.799E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -10.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6640
   Biowin2 (Non-Linear Model)     :   0.3689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1001
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3065
 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):  1.89E-007 Pa (1.42E-009 mm Hg)
  Log Koa (Koawin est  ): 14.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.8 
       Octanol/air (Koa) model:  123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.7146 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5648
      Log Koc:  3.752 

 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 = 2.246 (BCF = 176.2)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.032E+009  hours   (1.263E+008 days)
    Half-Life from Model Lake : 3.308E+010  hours   (1.378E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.00224         1.17         1000       
   Water     11.4            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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