ChemSpider 2D Image | 5-Amino-1-N-methylindole | C9H10N2

5-Amino-1-N-methylindole

  • Molecular FormulaC9H10N2
  • Average mass146.189 Da
  • Monoisotopic mass146.084396 Da
  • ChemSpider ID2050067

More details:

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

102308-97-4 [RN]
1H-Indol-5-amine, 1-methyl- [ACD/Index Name]
1-Methyl-1H-indol-5-amin [German] [ACD/IUPAC Name]
1-Methyl-1H-indol-5-amine [ACD/IUPAC Name]
1-Méthyl-1H-indol-5-amine [French] [ACD/IUPAC Name]
1-Methyl-1H-indole-5-amine
5-Amino-1-N-methylindole
MFCD03839873 [MDL number]
(1-Methylindol-5-yl)amine
[102308-97-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13601545 [DBID]
CCRIS 4693 [DBID]
ZINC02512959 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 328.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 152.2±20.4 °C
    Index of Refraction: 1.620
    Molar Refractivity: 44.6±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.02
    ACD/KOC (pH 5.5): 128.84
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.45
    ACD/KOC (pH 7.4): 173.53
    Polar Surface Area: 31 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 127.0±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000665  (Modified Grain method)
    Subcooled liquid VP: 0.0024 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):  2868
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3936.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.460E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -6.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4442
   Biowin2 (Non-Linear Model)     :   0.2740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1610
   Biowin6 (MITI Non-Linear Model):   0.0910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0015
 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):  0.32 Pa (0.0024 mm Hg)
  Log Koa (Koawin est  ): 8.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  4.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000339 
       Mackay model           :  0.000749 
       Octanol/air (Koa) model:  0.00351 

 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): 0.000544 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2668
      Log Koc:  3.426 

 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 = 0.598 (BCF = 3.958)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+005  hours   (4416 days)
    Half-Life from Model Lake : 1.156E+006  hours   (4.817E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0386          1.28         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0936          8.1e+003     0          
     Persistence Time: 952 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000665  (Modified Grain method)
    Subcooled liquid VP: 0.0024 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):  2868
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3936.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.460E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -6.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4442
   Biowin2 (Non-Linear Model)     :   0.2740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1610
   Biowin6 (MITI Non-Linear Model):   0.0910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0015
 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):  0.32 Pa (0.0024 mm Hg)
  Log Koa (Koawin est  ): 8.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  4.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000339 
       Mackay model           :  0.000749 
       Octanol/air (Koa) model:  0.00351 

 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): 0.000544 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2668
      Log Koc:  3.426 

 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 = 0.598 (BCF = 3.958)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+005  hours   (4416 days)
    Half-Life from Model Lake : 1.156E+006  hours   (4.817E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0386          1.28         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0936          8.1e+003     0          
     Persistence Time: 952 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000665  (Modified Grain method)
    Subcooled liquid VP: 0.0024 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):  2868
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3936.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.460E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -6.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4442
   Biowin2 (Non-Linear Model)     :   0.2740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1610
   Biowin6 (MITI Non-Linear Model):   0.0910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0015
 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):  0.32 Pa (0.0024 mm Hg)
  Log Koa (Koawin est  ): 8.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  4.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000339 
       Mackay model           :  0.000749 
       Octanol/air (Koa) model:  0.00351 

 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): 0.000544 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2668
      Log Koc:  3.426 

 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 = 0.598 (BCF = 3.958)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+005  hours   (4416 days)
    Half-Life from Model Lake : 1.156E+006  hours   (4.817E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0386          1.28         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0936          8.1e+003     0          
     Persistence Time: 952 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000665  (Modified Grain method)
    Subcooled liquid VP: 0.0024 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):  2868
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3936.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.460E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -6.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4442
   Biowin2 (Non-Linear Model)     :   0.2740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1610
   Biowin6 (MITI Non-Linear Model):   0.0910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0015
 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):  0.32 Pa (0.0024 mm Hg)
  Log Koa (Koawin est  ): 8.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  4.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000339 
       Mackay model           :  0.000749 
       Octanol/air (Koa) model:  0.00351 

 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): 0.000544 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2668
      Log Koc:  3.426 

 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 = 0.598 (BCF = 3.958)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+005  hours   (4416 days)
    Half-Life from Model Lake : 1.156E+006  hours   (4.817E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0386          1.28         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0936          8.1e+003     0          
     Persistence Time: 952 hr

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