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

More details:






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

5-Methoxy-6-methyl-2-aminoindane
132980-16-6 [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-indanamin [German] [ACD/IUPAC Name]
5-Methoxy-6-methyl-2-indanamine [ACD/IUPAC Name]
5-Méthoxy-6-méthyl-2-indanamine [French] [ACD/IUPAC Name]
5-Methoxy-6-methylindan-2-amine
5-methoxy-6-methyl-2,3-dihydro-1H-inden-2-amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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