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Search term: MF = 'C_{10}H_{12}N_{2}'

ChemSpider 2D Image | 3-(Aminomethyl)-1-methylindole | C10H12N2

3-(Aminomethyl)-1-methylindole

  • Molecular FormulaC10H12N2
  • Average mass160.216 Da
  • Monoisotopic mass160.100052 Da
  • ChemSpider ID3156322

More details:






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

(1-Methyl-1H-indo-3-yl)methanamine
1-(1-Methyl-1H-indol-3-yl)methanamin [German] [ACD/IUPAC Name]
1-(1-Methyl-1H-indol-3-yl)methanamine [ACD/IUPAC Name]
1-(1-Méthyl-1H-indol-3-yl)méthanamine [French] [ACD/IUPAC Name]
19293-60-8 [RN]
1H-indole-3-methanamine, 1-methyl- [ACD/Index Name]
3-(Aminomethyl)-1-methylindole
MFCD06657101 [MDL number]
(1-methyl-1H-indol-3-yl)methanamine
(1-methyl-1H-indol-3-yl)methylamine
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 319.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 147.0±20.9 °C
Index of Refraction: 1.604
Molar Refractivity: 49.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 31 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 143.1±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000729  (Modified Grain method)
    Subcooled liquid VP: 0.00243 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):  5.165e+004
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6145.7 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 :   2.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.976E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -7.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8251
   Biowin2 (Non-Linear Model)     :   0.8634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2546
   Biowin6 (MITI Non-Linear Model):   0.1314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4493
 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):  0.324 Pa (0.00243 mm Hg)
  Log Koa (Koawin est  ): 8.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-006 
       Octanol/air (Koa) model:  5.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000334 
       Mackay model           :  0.00074 
       Octanol/air (Koa) model:  0.00465 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.8222 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3953
      Log Koc:  3.597 

 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 = 0.318 (BCF = 2.081)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.447E+005  hours   (1.436E+004 days)
    Half-Life from Model Lake :  3.76E+006  hours   (1.567E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0348          1.12         1000       
   Water     33.5            360          1000       
   Soil      66.4            720          1000       
   Sediment  0.0735          3.24e+003    0          
     Persistence Time: 544 hr




                    

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