ChemSpider 2D Image | 1-(1-Methyl-1H-indol-3-yl)-2-propanamine | C12H16N2

1-(1-Methyl-1H-indol-3-yl)-2-propanamine

  • Molecular FormulaC12H16N2
  • Average mass188.269 Da
  • Monoisotopic mass188.131348 Da
  • ChemSpider ID2600799

More details:

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

1-(1-Methyl-1H-indol-3-yl)-2-propanamin [German] [ACD/IUPAC Name]
1-(1-Methyl-1H-indol-3-yl)-2-propanamine [ACD/IUPAC Name]
1-(1-Méthyl-1H-indol-3-yl)-2-propanamine [French] [ACD/IUPAC Name]
1H-Indole-3-ethanamine, α,1-dimethyl- [ACD/Index Name]
1-(1-methyl-1H-indol-3-yl)propan-2-amine
1193314-85-0 [RN]
1335852-92-0 [RN]
16032-18-1 [RN]
MFCD03827258
MFCD24642864
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0081122 [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: 336.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 157.0±20.9 °C
Index of Refraction: 1.582
Molar Refractivity: 58.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 31 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 38.3±7.0 dyne/cm
Molar Volume: 174.5±7.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000167  (Modified Grain method)
    Subcooled liquid VP: 0.000838 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):  6352
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1020.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.513E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -6.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8664
   Biowin2 (Non-Linear Model)     :   0.8831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1209
   Biowin6 (MITI Non-Linear Model):   0.0585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0894
 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):  0.112 Pa (0.000838 mm Hg)
  Log Koa (Koawin est  ): 9.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-005 
       Octanol/air (Koa) model:  0.00027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000969 
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.0211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.6438 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.127E+004
      Log Koc:  4.052 

 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 = 1.018 (BCF = 10.42)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.125E+005  hours   (8855 days)
    Half-Life from Model Lake : 2.319E+006  hours   (9.661E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0211          1.05         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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