ChemSpider 2D Image | 5-(Pentyloxy)-1H-indole-3-ethanamine | C15H22N2O

5-(Pentyloxy)-1H-indole-3-ethanamine

  • Molecular FormulaC15H22N2O
  • Average mass246.348 Da
  • Monoisotopic mass246.173218 Da
  • ChemSpider ID9023335

More details:

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

171783-15-6 [RN]
1H-Indole-3-ethanamine, 5-(pentyloxy)- [ACD/Index Name]
2-[5-(Pentyloxy)-1H-indol-3-yl]ethanamin [German] [ACD/IUPAC Name]
2-[5-(Pentyloxy)-1H-indol-3-yl]ethanamine [ACD/IUPAC Name]
2-[5-(Pentyloxy)-1H-indol-3-yl]éthanamine [French] [ACD/IUPAC Name]
5-(Pentyloxy)-1H-indole-3-ethanamine
2-(5-Pentyloxy-1H-indol-3-yl)-ethylamine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 422.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.4±24.6 °C
Index of Refraction: 1.588
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.37
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 10.70
Polar Surface Area: 51 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 228.4±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-007  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  375.1
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-011  atm-m3/mole
   Group Method:   2.08E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.652E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -8.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0791
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8446  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8132  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4324
   Biowin6 (MITI Non-Linear Model):   0.2640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4205
 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):  0.00161 Pa (1.21E-005 mm Hg)
  Log Koa (Koawin est  ): 12.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0629 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.5907 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.632E+004
      Log Koc:  4.560 

 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 = 1.850 (BCF = 70.76)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.418E+006  hours   (1.841E+005 days)
    Half-Life from Model Lake :  4.82E+007  hours   (2.008E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00378         1.04         1000       
   Water     16.7            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.505           3.24e+003    0          
     Persistence Time: 763 hr

Click to predict properties on the Chemicalize site


Advertisement