ChemSpider 2D Image | 3-Methyl-1H-indol-7-amine | C9H10N2

3-Methyl-1H-indol-7-amine

  • Molecular FormulaC9H10N2
  • Average mass146.189 Da
  • Monoisotopic mass146.084396 Da
  • ChemSpider ID13300348

More details:

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

1084328-81-3 [RN]
1H-Indol-7-amine, 3-methyl- [ACD/Index Name]
3-Methyl-1H-indol-7-amin [German] [ACD/IUPAC Name]
3-Methyl-1H-indol-7-amine [ACD/IUPAC Name]
3-Méthyl-1H-indol-7-amine [French] [ACD/IUPAC Name]
1h-indol-7-amine,3-methyl-
MFCD11036371

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 355.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 196.1±9.5 °C
    Index of Refraction: 1.720
    Molar Refractivity: 47.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 5.92
    ACD/KOC (pH 5.5): 115.72
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.59
    ACD/KOC (pH 7.4): 148.28
    Polar Surface Area: 42 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 120.4±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000125  (Modified Grain method)
    Subcooled liquid VP: 0.000607 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):  594.8
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2460.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-010  atm-m3/mole
   Group Method:   8.68E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.042E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -7.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4989
   Biowin2 (Non-Linear Model)     :   0.4020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6663  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1939
   Biowin6 (MITI Non-Linear Model):   0.1059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1952
 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):  0.0809 Pa (0.000607 mm Hg)
  Log Koa (Koawin est  ): 10.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-005 
       Octanol/air (Koa) model:  0.00538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00134 
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2723
      Log Koc:  3.435 

 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 = 1.214 (BCF = 16.35)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.156E+005  hours   (3.398E+004 days)
    Half-Life from Model Lake : 8.897E+006  hours   (3.707E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.00648         1.28         1000       
   Water     16.8            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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