ChemSpider 2D Image | 2-[3-(5-Chloro-1H-indol-3-yl)-propyl]-isoindole-1,3-dione | C19H15ClN2O2

2-[3-(5-Chloro-1H-indol-3-yl)-propyl]-isoindole-1,3-dione

  • Molecular FormulaC19H15ClN2O2
  • Average mass338.788 Da
  • Monoisotopic mass338.082214 Da
  • ChemSpider ID646229

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[3-(5-chloro-1H-indol-3-yl)propyl]- [ACD/Index Name]
2-[3-(5-Chlor-1H-indol-3-yl)propyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[3-(5-Chloro-1H-indol-3-yl)propyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[3-(5-Chloro-1H-indol-3-yl)propyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[3-(5-Chloro-1H-indol-3-yl)-propyl]-isoindole-1,3-dione
2-[3-(5-chloro-1H-indol-3-yl)propyl]isoindole-1,3-dione
282103-36-0 [RN]
AC1LEOHQ
AGN-PC-0JVPUM
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
More...

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

MLS000591364 [DBID]
SMR000219000 [DBID]
ZINC00174870 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 549.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.3±27.3 °C
    Index of Refraction: 1.698
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1569.84
    ACD/KOC (pH 5.5): 6748.25
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1569.84
    ACD/KOC (pH 7.4): 6748.25
    Polar Surface Area: 53 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 241.8±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-013  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  0.4681
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.923E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -10.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4585
   Biowin2 (Non-Linear Model)     :   0.0377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1690  (months      )
   Biowin4 (Primary Survey Model) :   3.1251  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1807
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3994
 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):  3.13E-008 Pa (2.35E-010 mm Hg)
  Log Koa (Koawin est  ): 15.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.7 
       Octanol/air (Koa) model:  1.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.4554 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 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    :  1.961E+004
      Log Koc:  4.293 

 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 = 3.077 (BCF = 1194)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.77E+009  hours   (1.154E+008 days)
    Half-Life from Model Lake : 3.022E+010  hours   (1.259E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.0078          1.78         1000       
   Water     7.1             1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  17.8            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


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