ChemSpider 2D Image | 5-Methoxy-6-methyl-2-aminoindane | C11H15NO

5-Methoxy-6-methyl-2-aminoindane

  • Molecular FormulaC11H15NO
  • Average mass177.243 Da
  • Monoisotopic mass177.115356 Da
  • ChemSpider ID116274

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

5-Methoxy-6-methyl-2-aminoindane
132980-16-6 [RN]
136468-19-4 [RN]
1H-Inden-2-amine, 2,3-dihydro-5-methoxy-6-methyl- [ACD/Index Name]
1H-Inden-2-amine, 2,3-dihydro-5-methoxy-6-methyl-, (±)-
5-methoxy-6-methyl-2,3-dihydro-1H-inden-2-amine
5-methoxy-6-methyl-2-aminoindan
5-Methoxy-6-methyl-2-indanamin [German] [ACD/IUPAC Name]
5-Methoxy-6-methyl-2-indanamine [ACD/IUPAC Name]
5-Méthoxy-6-méthyl-2-indanamine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 286.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.6±3.0 kJ/mol
    Flash Point: 129.3±20.6 °C
    Index of Refraction: 1.556
    Molar Refractivity: 53.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): -0.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.78
    Polar Surface Area: 35 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 166.4±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) =  1.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  271.34  (Adapted Stein & Brown method)
        Melting Pt (deg C):  65.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00367  (Modified Grain method)
        Subcooled liquid VP: 0.00882 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):  2.424e+004
           log Kow used: 1.61 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  52198 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.06E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.531E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.61  (KowWin est)
      Log Kaw used:  -4.363  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.973
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4696
       Biowin2 (Non-Linear Model)     :   0.1385
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8232  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6256  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2847
       Biowin6 (MITI Non-Linear Model):   0.0729
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2494
     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):  1.18 Pa (0.00882 mm Hg)
      Log Koa (Koawin est  ): 5.973
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.55E-006 
           Octanol/air (Koa) model:  2.31E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  9.21E-005 
           Mackay model           :  0.000204 
           Octanol/air (Koa) model:  1.85E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 364.5854 E-12 cm3/molecule-sec
          Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    21.123 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    33.718750 E-17 cm3/molecule-sec
          Half-Life =     0.034 Days (at 7E11 mol/cm3)
          Half-Life =     48.941 Min
       Fraction sorbed to airborne particulates (phi): 0.000148 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  207
          Log Koc:  2.316 
    
     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 = 0.542 (BCF = 3.485)
           log Kow used: 1.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.06E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      736.7  hours   (30.7 days)
        Half-Life from Model Lake :       8149  hours   (339.5 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.07  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.91  percent
        Total to Air:                0.06  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0499          0.378        1000       
       Water     37.3            360          1000       
       Soil      62.6            720          1000       
       Sediment  0.0944          3.24e+003    0          
         Persistence Time: 383 hr
    
    
    
    
                        

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