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Search term: LNNLNNPQBNHWLJ-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 2-[3-(1H-Indol-3-yl)-propyl]-isoindole-1,3-dione | C19H16N2O2

2-[3-(1H-Indol-3-yl)-propyl]-isoindole-1,3-dione

  • Molecular FormulaC19H16N2O2
  • Average mass304.342 Da
  • Monoisotopic mass304.121185 Da
  • ChemSpider ID792705

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-[3-(1H-indol-3-yl)propyl]- [ACD/Index Name]
2-[3-(1H-Indol-3-yl)propyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[3-(1H-Indol-3-yl)propyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[3-(1H-Indol-3-yl)propyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[3-(1H-Indol-3-yl)-propyl]-isoindole-1,3-dione
14161-50-3 [RN]
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione

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

EU-0067418 [DBID]
MLS000591400 [DBID]
SMR000219031 [DBID]
ZINC00488366 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 524.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.9±25.4 °C
Index of Refraction: 1.695
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 437.57
ACD/KOC (pH 5.5): 2704.37
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 437.57
ACD/KOC (pH 7.4): 2704.37
Polar Surface Area: 53 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 229.8±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-012  (Modified Grain method)
    Subcooled liquid VP: 7.15E-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):  2.661
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.876E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -10.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6573
   Biowin2 (Non-Linear Model)     :   0.3239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0762
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0926
 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):  9.53E-008 Pa (7.15E-010 mm Hg)
  Log Koa (Koawin est  ): 14.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.5 
       Octanol/air (Koa) model:  208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.0212 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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    :  1.211E+004
      Log Koc:  4.083 

 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 = 2.581 (BCF = 380.9)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.946E+009  hours   (8.106E+007 days)
    Half-Life from Model Lake : 2.122E+010  hours   (8.843E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.00638         1.15         1000       
   Water     11.3            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  4.89            8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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