ChemSpider 2D Image | 5-Amino-2,3-Dimethylindole | C10H12N2

5-Amino-2,3-Dimethylindole

  • Molecular FormulaC10H12N2
  • Average mass160.216 Da
  • Monoisotopic mass160.100052 Da
  • ChemSpider ID227013

More details:

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

16712-58-6 [RN]
1H-Indol-5-amine, 2,3-dimethyl- [ACD/Index Name]
2,3-Dimethyl-1H-indol-5-amin [German] [ACD/IUPAC Name]
2,3-Dimethyl-1H-indol-5-amine [ACD/IUPAC Name]
2,3-Diméthyl-1H-indol-5-amine [French] [ACD/IUPAC Name]
2,3-dimethyl-1H-indol-5-amine|5-AMINO-2,3-DIMETHYLINDOLE
5-Amino-2,3-Dimethylindole
[16712-58-6] [RN]
2,3-Dimethyl-1H-indol-5-ylamine
2,3-dimethyl-5-aminoindole
More...

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

MFCD00086324 [DBID]
BAS 10155830 [DBID]
NSC87951 [DBID]
ZINC00394525 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 368.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 204.2±13.7 °C
    Index of Refraction: 1.693
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 11.42
    ACD/KOC (pH 5.5): 168.65
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.22
    ACD/KOC (pH 7.4): 298.62
    Polar Surface Area: 42 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 136.7±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000304 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):  846.9
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  804.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-010  atm-m3/mole
   Group Method:   1.20E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -7.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5469
   Biowin2 (Non-Linear Model)     :   0.4952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1854
   Biowin6 (MITI Non-Linear Model):   0.0870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4716
 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):  0.0405 Pa (0.000304 mm Hg)
  Log Koa (Koawin est  ): 10.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-005 
       Octanol/air (Koa) model:  0.00268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00267 
       Mackay model           :  0.00589 
       Octanol/air (Koa) model:  0.177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 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): 0.00428 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4410
      Log Koc:  3.644 

 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 = 1.019 (BCF = 10.45)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.176E+005  hours   (2.573E+004 days)
    Half-Life from Model Lake : 6.737E+006  hours   (2.807E+005 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       0.00925         1.28         1000       
   Water     20.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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