ChemSpider 2D Image | β,β-Dimethyl-1H-indole-3-ethanamine | C12H16N2

β,β-Dimethyl-1H-indole-3-ethanamine

  • Molecular FormulaC12H16N2
  • Average mass188.269 Da
  • Monoisotopic mass188.131348 Da
  • ChemSpider ID25411

More details:

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

15467-31-9 [RN]
1H-Indole-3-ethanamine, β,β-dimethyl- [ACD/Index Name]
2-(1H-Indol-3-yl)-2-methyl-1-propanamin [German] [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-2-methyl-1-propanamine [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-2-méthyl-1-propanamine [French] [ACD/IUPAC Name]
2-(1H-indol-3-yl)-2-methylpropan-1-amine
β,β-Dimethyl-1H-indole-3-ethanamine
[15467-31-9] [RN]
1H-Indole-3-ethanamine, β,β-dimethyl-
1H-Indole-3-ethanamine, β,β-dimethyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0144402 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 347.3±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 190.7±8.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 60.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): -0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 42 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 172.2±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000307 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):  7638
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  912.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-010  atm-m3/mole
   Group Method:   8.88E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -8.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6278
   Biowin2 (Non-Linear Model)     :   0.4309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3443
   Biowin6 (MITI Non-Linear Model):   0.1511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0688
 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):  0.0409 Pa (0.000307 mm Hg)
  Log Koa (Koawin est  ): 10.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-005 
       Octanol/air (Koa) model:  0.00352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00264 
       Mackay model           :  0.00583 
       Octanol/air (Koa) model:  0.22 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.0186 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.083E+004
      Log Koc:  4.035 

 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 = 0.946 (BCF = 8.824)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.047E+006  hours   (3.769E+005 days)
    Half-Life from Model Lake : 9.869E+007  hours   (4.112E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.000804        1.11         1000       
   Water     20.7            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.0956          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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