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ChemSpider 2D Image | N-Ethyl-1-(1H-indol-3-yl)-2-propanamine | C13H18N2

N-Ethyl-1-(1H-indol-3-yl)-2-propanamine

  • Molecular FormulaC13H18N2
  • Average mass202.295 Da
  • Monoisotopic mass202.147003 Da
  • ChemSpider ID19014952

More details:

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

1H-Indole-3-ethanamine, N-ethyl-α-methyl- [ACD/Index Name]
N-Ethyl-1-(1H-indol-3-yl)-2-propanamin [German] [ACD/IUPAC Name]
N-Ethyl-1-(1H-indol-3-yl)-2-propanamine [ACD/IUPAC Name]
N-Éthyl-1-(1H-indol-3-yl)-2-propanamine [French] [ACD/IUPAC Name]

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

Density: 1.0±0.0 g/cm3
Boiling Point: 354.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 60.0±0.0 kJ/mol
Flash Point: 168.3±0.0 °C
Index of Refraction: 1.592
Molar Refractivity: 65.5±0.0 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.03
Polar Surface Area: 28 Å2
Polarizability: 26.0±0.0 10-24cm3
Surface Tension: 41.9±0.0 dyne/cm
Molar Volume: 193.4±0.0 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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000205 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):  2410
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  471.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.623E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -7.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8597
   Biowin2 (Non-Linear Model)     :   0.8609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1285
   Biowin6 (MITI Non-Linear Model):   0.0598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1154
 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):  0.0273 Pa (0.000205 mm Hg)
  Log Koa (Koawin est  ): 10.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  0.00507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00395 
       Mackay model           :  0.0087 
       Octanol/air (Koa) model:  0.289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.3612 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.074 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.825E+004
      Log Koc:  4.261 

 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 = 1.333 (BCF = 21.54)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.611E+006  hours   (6.711E+004 days)
    Half-Life from Model Lake : 1.757E+007  hours   (7.322E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.0038          0.869        1000       
   Water     15.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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