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ChemSpider 2D Image | 5-Methoxy-2-methyl-N,N-bis(1-methylethyl)-1H-indole-3-ethanamine | C18H28N2O

5-Methoxy-2-methyl-N,N-bis(1-methylethyl)-1H-indole-3-ethanamine

  • Molecular FormulaC18H28N2O
  • Average mass288.428 Da
  • Monoisotopic mass288.220154 Da
  • ChemSpider ID15327238

More details:

Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1H-Indole-3-ethanamine, 5-methoxy-2-methyl-N,N-bis(1-methylethyl)- [ACD/Index Name]
5-Methoxy-2-methyl-N,N-bis(1-methylethyl)-1H-indole-3-ethanamine
63757-11-9 [RN]
N-Isopropyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-propanamin [German] [ACD/IUPAC Name]
N-Isopropyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-propanamine [ACD/IUPAC Name]
N-Isopropyl-N-[2-(5-méthoxy-2-méthyl-1H-indol-3-yl)éthyl]-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: 424.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±0.0 kJ/mol
Flash Point: 210.7±0.0 °C
Index of Refraction: 1.558
Molar Refractivity: 91.0±0.0 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.64
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 5.60
Polar Surface Area: 28 Å2
Polarizability: 36.1±0.0 10-24cm3
Surface Tension: 38.1±0.0 dyne/cm
Molar Volume: 282.0±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  26.07
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -8.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6462
   Biowin2 (Non-Linear Model)     :   0.5231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0991  (months      )
   Biowin4 (Primary Survey Model) :   3.0837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0750
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5442
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 12.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  1.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.5516 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.405 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.766E+004
      Log Koc:  4.890 

 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 = 2.679 (BCF = 477.9)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.649E+006  hours   (3.187E+005 days)
    Half-Life from Model Lake : 8.344E+007  hours   (3.477E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.000614        0.814        1000       
   Water     8.02            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.13            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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