ChemSpider 2D Image | N,N-Dibenzyl-2-(1H-indol-3-yl)ethanamine | C24H24N2

N,N-Dibenzyl-2-(1H-indol-3-yl)ethanamine

  • Molecular FormulaC24H24N2
  • Average mass340.461 Da
  • Monoisotopic mass340.193939 Da
  • ChemSpider ID41474

More details:

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

15741-80-7 [RN]
1H-Indole-3-ethanamine, N,N-bis(phenylmethyl)- [ACD/Index Name]
N,N-Bis(phenylmethyl)-1H-indole-3-ethanamine
N,N-Dibenzyl-2-(1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
N,N-Dibenzyl-2-(1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
N,N-Dibenzyl-2-(1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
1H-INDOLE-3-ETHANAMINE,N,N-BIS(PHENYLMETHYL)-
63938-56-7 [RN]
Dibenzyl-[2-(1H-indol-3-yl)-ethyl]-amine
Nb,Nb-Dibenzyltryptamine product

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

NSC87523 [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: 513.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.2±26.8 °C
Index of Refraction: 1.665
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 77.73
ACD/KOC (pH 5.5): 176.04
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 3899.47
ACD/KOC (pH 7.4): 8831.15
Polar Surface Area: 19 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 296.4±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-010  (Modified Grain method)
    Subcooled liquid VP: 3.61E-008 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):  1.91
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -9.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6910
   Biowin2 (Non-Linear Model)     :   0.5316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1611  (months      )
   Biowin4 (Primary Survey Model) :   3.0098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3800
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3443
 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):  4.81E-006 Pa (3.61E-008 mm Hg)
  Log Koa (Koawin est  ): 15.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  328 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.8954 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.258 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.26E+007
      Log Koc:  7.100 

 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 = 3.426 (BCF = 2669)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.578E+008  hours   (1.074E+007 days)
    Half-Life from Model Lake : 2.813E+009  hours   (1.172E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.000467        0.842        1000       
   Water     4.7             1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  30.6            1.3e+004     0          
     Persistence Time: 3.97e+003 hr

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