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ChemSpider 2D Image | 3-(1-Benzyl-2-pyrrolidinyl)-7-methyl-1H-indole | C20H22N2

3-(1-Benzyl-2-pyrrolidinyl)-7-methyl-1H-indole

  • Molecular FormulaC20H22N2
  • Average mass290.402 Da
  • Monoisotopic mass290.178314 Da
  • ChemSpider ID27362

More details:

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

1H-Indole, 7-methyl-3-[1-(phenylmethyl)-2-pyrrolidinyl]- [ACD/Index Name]
3-(1-Benzyl-2-pyrrolidinyl)-7-methyl-1H-indol [German] [ACD/IUPAC Name]
3-(1-Benzyl-2-pyrrolidinyl)-7-methyl-1H-indole [ACD/IUPAC Name]
3-(1-Benzyl-2-pyrrolidinyl)-7-méthyl-1H-indole [French] [ACD/IUPAC Name]
3-(1-Benzylpyrrolidin-2-yl)-7-methyl-1H-indole
19133-99-4 [RN]
3-(1-Benzyl-2-pyrrolidinyl)-7-methylindole
Indole, 3-(1-benzyl-2-pyrrolidinyl)-7-methyl-

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

BRN 0546110 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 454.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.7±25.4 °C
Index of Refraction: 1.661
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 1.86
ACD/KOC (pH 5.5): 7.47
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 22.48
ACD/KOC (pH 7.4): 90.06
Polar Surface Area: 19 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 251.0±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-008  (Modified Grain method)
    Subcooled liquid VP: 8.34E-007 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):  20.27
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.147E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -8.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5868
   Biowin2 (Non-Linear Model)     :   0.2765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2498  (months      )
   Biowin4 (Primary Survey Model) :   3.0771  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1275
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5855
 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):  0.000111 Pa (8.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  5.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.494 
       Mackay model           :  0.683 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.5164 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.457 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+006
      Log Koc:  6.007 

 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 = 2.768 (BCF = 585.7)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.969E+007  hours   (1.237E+006 days)
    Half-Life from Model Lake : 3.239E+008  hours   (1.35E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.000333        0.849        1000       
   Water     7.74            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.64            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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