ChemSpider 2D Image | N-[(5-Methoxy-1-methyl-1H-indol-2-yl)methyl]-2-propyn-1-amine | C14H16N2O

N-[(5-Methoxy-1-methyl-1H-indol-2-yl)methyl]-2-propyn-1-amine

  • Molecular FormulaC14H16N2O
  • Average mass228.290 Da
  • Monoisotopic mass228.126266 Da
  • ChemSpider ID116001

More details:

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

1H-Indole-2-methanamine, 5-methoxy-1-methyl-N-2-propyn-1-yl- [ACD/Index Name]
N-[(5-Methoxy-1-methyl-1H-indol-2-yl)methyl]-2-propin-1-amin [German] [ACD/IUPAC Name]
N-[(5-Methoxy-1-methyl-1H-indol-2-yl)methyl]-2-propyn-1-amine [ACD/IUPAC Name]
N-[(5-Méthoxy-1-méthyl-1H-indol-2-yl)méthyl]-2-propyn-1-amine [French] [ACD/IUPAC Name]
N-[(5-Methoxy-1-methyl-1H-indol-2-yl)methyl]prop-2-yn-1-amine
(5-Methoxy-1-methyl-1H-indol-2-ylmethyl)-prop-2-ynyl-amine (FA42)
[(5-METHOXY-1-METHYL-1H-INDOL-2-YL)METHYL](PROP-2-YN-1-YL)AMINE
[(5-METHOXY-1-METHYLINDOL-2-YL)METHYL](PROP-2-YN-1-YL)AMINE
130445-58-8 [RN]
2-(N-(2-propynyl)aminomethyl)-1-methyl-5-methoxyindole
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 405.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 198.8±25.9 °C
Index of Refraction: 1.546
Molar Refractivity: 69.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.48
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 22.28
ACD/KOC (pH 7.4): 258.70
Polar Surface Area: 26 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 35.0±7.0 dyne/cm
Molar Volume: 220.4±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-006  (Modified Grain method)
    Subcooled liquid VP: 9.76E-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):  5302
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  481.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.901E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -8.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9246
   Biowin2 (Non-Linear Model)     :   0.9579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2889
   Biowin6 (MITI Non-Linear Model):   0.0995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6692
 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):  0.013 Pa (9.76E-005 mm Hg)
  Log Koa (Koawin est  ): 10.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00826 
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.3380 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.709 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): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.326E+004
      Log Koc:  4.123 

 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 = 0.901 (BCF = 7.968)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+007  hours   (6.063E+005 days)
    Half-Life from Model Lake : 1.587E+008  hours   (6.614E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.000567        0.89         1000       
   Water     21.7            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  0.0924          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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