ChemSpider 2D Image | N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-N-propyl-1-propanamine | C17H26N2O

N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-N-propyl-1-propanamine

  • Molecular FormulaC17H26N2O
  • Average mass274.401 Da
  • Monoisotopic mass274.204498 Da
  • ChemSpider ID14106484

More details:






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

1H-Indole-3-ethanamine, 5-methoxy-N,N-dipropyl- [ACD/Index Name]
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-N-propyl-1-propanamin [German] [ACD/IUPAC Name]
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-N-propyl-1-propanamine [ACD/IUPAC Name]
N-[2-(5-Méthoxy-1H-indol-3-yl)éthyl]-N-propyl-1-propanamine [French] [ACD/IUPAC Name]
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-propylpropan-1-amine
[2-(5-Methoxy-1H-indol-3-yl)-ethyl]-dipropyl-amine(O-Me-DiPS)
2427-80-7 [RN]
5-methoxy-N,N-diisopropyltryptamine
69496-75-9 [RN]
D-6310
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 421.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 209.0±25.9 °C
Index of Refraction: 1.565
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.26
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 2.67
ACD/KOC (pH 7.4): 16.76
Polar Surface Area: 28 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 265.0±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-007  (Modified Grain method)
    Subcooled liquid VP: 9.81E-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):  68.95
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-010  atm-m3/mole
   Group Method:   2.81E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.200E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -8.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5982
   Biowin2 (Non-Linear Model)     :   0.4291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2050  (months      )
   Biowin4 (Primary Survey Model) :   3.1724  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2317
   Biowin6 (MITI Non-Linear Model):   0.0870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6730
 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):  0.00131 Pa (9.81E-006 mm Hg)
  Log Koa (Koawin est  ): 12.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  0.498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0765 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.6627 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.445 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.416E+004
      Log Koc:  4.807 

 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 = 2.371 (BCF = 235)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.452E+005  hours   (1.438E+004 days)
    Half-Life from Model Lake : 3.765E+006  hours   (1.569E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00899         0.848        1000       
   Water     10.4            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  3.03            1.3e+004     0          
     Persistence Time: 2.28e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form