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Search term: 3-(aminomethyl)indole (Found by approved synonym)

ChemSpider 2D Image | 3-(aminomethyl)indole | C9H10N2

3-(aminomethyl)indole

  • Molecular FormulaC9H10N2
  • Average mass146.189 Da
  • Monoisotopic mass146.084396 Da
  • ChemSpider ID414602

More details:






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

(1H-Indol-3-yl)methanamine
1-(1H-Indol-3-yl)methanamin [German] [ACD/IUPAC Name]
1-(1H-Indol-3-yl)methanamine [ACD/IUPAC Name]
1-(1H-Indol-3-yl)méthanamine [French] [ACD/IUPAC Name]
1H-Indole-3-methanamine [ACD/Index Name]
3-(aminomethyl)indole
3-indolyl methanamine
indol-3-ylmethylamine
(1h-indol-3-yl)methanamine(wx603102)
(1H-indol-3-ylmethyl)amine
More...

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

MFCD01631210 [DBID]
AIDS072300 [DBID]
AIDS-072300 [DBID]
CCRIS 4693 [DBID]
SDCCGMLS-0065825.P001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 335.6±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: 183.3±8.1 °C
Index of Refraction: 1.698
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 42 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 121.9±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00033  (Modified Grain method)
    Subcooled liquid VP: 0.00128 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):  1.749e+005
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11750 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.629E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -8.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8318
   Biowin2 (Non-Linear Model)     :   0.8852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2959
   Biowin6 (MITI Non-Linear Model):   0.1820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5289
 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):  0.171 Pa (0.00128 mm Hg)
  Log Koa (Koawin est  ): 9.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  0.00035 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.0272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.6862 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2391
      Log Koc:  3.379 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.009E+006  hours   (2.92E+005 days)
    Half-Life from Model Lake : 7.646E+007  hours   (3.186E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00227         1.12         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 592 hr




                    

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