ChemSpider 2D Image | N-{[5-(Benzyloxy)-1H-indol-2-yl]methyl}-2-propyn-1-amine | C19H18N2O

N-{[5-(Benzyloxy)-1H-indol-2-yl]methyl}-2-propyn-1-amine

  • Molecular FormulaC19H18N2O
  • Average mass290.359 Da
  • Monoisotopic mass290.141907 Da
  • ChemSpider ID8123566

More details:

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

{[5-(BENZYLOXY)-1H-INDOL-2-YL]METHYL}(PROP-2-YN-1-YL)AMINE
133845-63-3 [RN]
1H-Indole-2-methanamine, 5-(phenylmethoxy)-N-2-propyn-1-yl- [ACD/Index Name]
N-{[5-(Benzyloxy)-1H-indol-2-yl]methyl}-2-propin-1-amin [German] [ACD/IUPAC Name]
N-{[5-(Benzyloxy)-1H-indol-2-yl]methyl}-2-propyn-1-amine [ACD/IUPAC Name]
N-{[5-(Benzyloxy)-1H-indol-2-yl]méthyl}-2-propyn-1-amine [French] [ACD/IUPAC Name]
(5-Benzyloxy-1H-indol-2-ylmethyl)-prop-2-ynyl-amine (FA73)
[133845-63-3] [RN]
CHEMBL45069
MFCD00950293
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 511.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.9±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 3.10
ACD/KOC (pH 5.5): 19.64
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 143.63
ACD/KOC (pH 7.4): 908.93
Polar Surface Area: 37 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 245.0±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  243.2
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -11.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0231
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0888
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5620
 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):  6.83E-005 Pa (5.12E-007 mm Hg)
  Log Koa (Koawin est  ): 14.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0439 
       Octanol/air (Koa) model:  45.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.9149 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.850 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.161E+005
      Log Koc:  5.500 

 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 = 1.795 (BCF = 62.37)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.338E+009  hours   (1.807E+008 days)
    Half-Life from Model Lake : 4.732E+010  hours   (1.972E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       5.48e-006       0.862        1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.476           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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