ChemSpider 2D Image | 2-(5-tert-Butyl-2-methyl-1H-indol-3-yl)-ethylamine | C15H22N2

2-(5-tert-Butyl-2-methyl-1H-indol-3-yl)-ethylamine

  • Molecular FormulaC15H22N2
  • Average mass230.349 Da
  • Monoisotopic mass230.178299 Da
  • ChemSpider ID528766

More details:

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

1H-Indole-3-ethanamine, 5-(1,1-dimethylethyl)-2-methyl- [ACD/Index Name]
2-(5-(tert-Butyl)-2-methyl-1H-indol-3-yl)ethanamine
2-(5-tert-Butyl-2-methyl-1H-indol-3-yl)-ethylamine
2-[2-Methyl-5-(2-methyl-2-propanyl)-1H-indol-3-yl]ethanamin [German] [ACD/IUPAC Name]
2-[2-Methyl-5-(2-methyl-2-propanyl)-1H-indol-3-yl]ethanamine [ACD/IUPAC Name]
2-[2-Méthyl-5-(2-méthyl-2-propanyl)-1H-indol-3-yl]éthanamine [French] [ACD/IUPAC Name]
383146-02-9 [RN]
2-(5-{tert}-butyl-2-methyl-1{H}-indol-3-yl)ethanamine
2-(5-TERT-BUTYL-2-METHYL-1H-INDOL-3-YL)ETHAN-1-AMINE
2-(5-tert-butyl-2-methyl-1H-indol-3-yl)ethanamine
More...

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

ZERO/001671 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 388.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 217.2±13.7 °C
Index of Refraction: 1.591
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.23
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 1.82
ACD/KOC (pH 7.4): 11.30
Polar Surface Area: 42 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 221.3±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-006  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  204.2
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-010  atm-m3/mole
   Group Method:   2.03E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.913E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -7.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7171
   Biowin2 (Non-Linear Model)     :   0.5692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1888
   Biowin6 (MITI Non-Linear Model):   0.0484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3134
 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):  0.00597 Pa (4.48E-005 mm Hg)
  Log Koa (Koawin est  ): 11.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000502 
       Octanol/air (Koa) model:  0.083 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0178 
       Mackay model           :  0.0386 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.4707 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.203E+004
      Log Koc:  4.716 

 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 = 2.167 (BCF = 146.8)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.377E+006  hours   (1.824E+005 days)
    Half-Life from Model Lake : 4.775E+007  hours   (1.99E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00147         1.1          1000       
   Water     11.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.4             8.1e+003     0          
     Persistence Time: 1.82e+003 hr

Click to predict properties on the Chemicalize site


Advertisement