ChemSpider 2D Image | [2-(1H-Indol-3-yl)-ethyl]-((E)-3-phenyl-allyl)-amine | C19H20N2

[2-(1H-Indol-3-yl)-ethyl]-((E)-3-phenyl-allyl)-amine

  • Molecular FormulaC19H20N2
  • Average mass276.375 Da
  • Monoisotopic mass276.162659 Da
  • ChemSpider ID4695267

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[2-(1H-Indol-3-yl)ethyl]-3-phenyl-2-propen-1-amin [German] [ACD/IUPAC Name]
(2E)-N-[2-(1H-Indol-3-yl)ethyl]-3-phenyl-2-propen-1-amine [ACD/IUPAC Name]
(2E)-N-[2-(1H-Indol-3-yl)éthyl]-3-phényl-2-propén-1-amine [French] [ACD/IUPAC Name]
[2-(1H-Indol-3-yl)-ethyl]-((E)-3-phenyl-allyl)-amine
1H-Indole-3-ethanamine, N-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
(2E)-N-[2-(1H-indol-3-yl)ethyl]-3-phenylprop-2-en-1-amine
(E)-N-[2-(1H-indol-3-yl)ethyl]-3-phenylprop-2-en-1-amine
[2-(1H-Indol-3-yl)-ethyl]-(3-phenyl-allyl)-amine
[2-(1H-INDOL-3-YL)ETHYL][(2E)-3-PHENYLPROP-2-EN-1-YL]AMINE
1366416-53-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32552018 [DBID]
BAS 12424317 [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: 492.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.9±25.4 °C
    Index of Refraction: 1.671
    Molar Refractivity: 91.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.39
    ACD/LogD (pH 7.4): 0.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.21
    Polar Surface Area: 28 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 245.4±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-006 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):  43.72
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.302E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -9.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9526
   Biowin2 (Non-Linear Model)     :   0.9289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0609
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0604
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  5.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 341.7522 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 349.3522 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.534 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.044 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.361E+005
      Log Koc:  5.922 

 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 = 2.539 (BCF = 346.3)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.659E+007  hours   (2.358E+006 days)
    Half-Life from Model Lake : 6.173E+008  hours   (2.572E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.000239        0.633        1000       
   Water     10.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  4.11            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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