ChemSpider 2D Image | 3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1H-indole | C16H18N2

3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1H-indole

  • Molecular FormulaC16H18N2
  • Average mass238.327 Da
  • Monoisotopic mass238.147003 Da
  • ChemSpider ID676771

More details:






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

1H-Indole, 3-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]- [ACD/Index Name]
3-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)ethyl]-1H-indol [German] [ACD/IUPAC Name]
3-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)ethyl]-1H-indole [ACD/IUPAC Name]
3-[2-(2,5-Diméthyl-1H-pyrrol-1-yl)éthyl]-1H-indole [French] [ACD/IUPAC Name]
3-[2-(2,5-dimethyl-pyrrol-1-yl)-ethyl]-1h-indole
3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1H-indole
95399-28-3 [RN]
[95399-28-3] [RN]
3-(2-(2,5-Dimethyl-1H-pyrrol-1-yl)ethyl)-1H-indole
3-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)ethyl]-indole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01191378 [DBID]
Bionet2_001203 [DBID]
MFCD02223273 [DBID]
ZINC00260265 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 441.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 220.9±25.4 °C
    Index of Refraction: 1.606
    Molar Refractivity: 75.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 760.27
    ACD/KOC (pH 5.5): 4016.05
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 760.27
    ACD/KOC (pH 7.4): 4016.06
    Polar Surface Area: 21 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 39.2±7.0 dyne/cm
    Molar Volume: 218.4±7.0 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) =  4.78
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  390.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  145.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.37E-007  (Modified Grain method)
        Subcooled liquid VP: 1.41E-005 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):  2.264
           log Kow used: 4.78 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.81659 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.15E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.159E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.78  (KowWin est)
      Log Kaw used:  -6.770  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.550
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7981
       Biowin2 (Non-Linear Model)     :   0.7951
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4479  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2983  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1373
       Biowin6 (MITI Non-Linear Model):   0.0695
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6713
     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):  0.00188 Pa (1.41E-005 mm Hg)
      Log Koa (Koawin est  ): 11.550
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0016 
           Octanol/air (Koa) model:  0.0871 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0545 
           Mackay model           :  0.113 
           Octanol/air (Koa) model:  0.874 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 402.5696 E-12 cm3/molecule-sec
          Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    19.130 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.897E+005
          Log Koc:  5.278 
    
     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 = 2.982 (BCF = 958.7)
           log Kow used: 4.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.178E+005  hours   (9075 days)
        Half-Life from Model Lake : 2.376E+006  hours   (9.901E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              69.53  percent
        Total biodegradation:        0.62  percent
        Total sludge adsorption:    68.91  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       0.0129          0.638        1000       
       Water     11.5            900          1000       
       Soil      72.2            1.8e+003     1000       
       Sediment  16.3            8.1e+003     0          
         Persistence Time: 1.56e+003 hr
    
    
    
    
                        

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