ChemSpider 2D Image | (2S)-1-(2-Methoxyphenyl)-N-methyl-2-propanamine | C11H17NO

(2S)-1-(2-Methoxyphenyl)-N-methyl-2-propanamine

  • Molecular FormulaC11H17NO
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5294093
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-1-(2-Methoxyphenyl)-N-methyl-2-propanamin [German] [ACD/IUPAC Name]
(2S)-1-(2-Methoxyphenyl)-N-methyl-2-propanamine [ACD/IUPAC Name]
(2S)-1-(2-Méthoxyphényl)-N-méthyl-2-propanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, 2-methoxy-N,α-dimethyl-, (αS)- [ACD/Index Name]
(2S)-1-(2-methoxyphenyl)-N-methylpropan-2-amine
(2S)-1-(2-methoxyphenyl)-N-methyl-propan-2-amine
(S)-1-(2-methoxyphenyl)-N-methylpropan-2-amine
[(1S)-2-(2-methoxyphenyl)-1-methyl-ethyl]-methyl-amine
202-237-7 [EINECS]
54809-18-6 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  2.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  253.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  36.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0232  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  < 25 deg C
        BP  (exp database):  98 @ 2 mm Hg deg C
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  6115
           log Kow used: 2.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2419.2 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.40E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.949E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.30  (KowWin est)
      Log Kaw used:  -5.242  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.542
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0026
       Biowin2 (Non-Linear Model)     :   0.9879
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6945  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6410  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3351
       Biowin6 (MITI Non-Linear Model):   0.2147
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2833
     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):  3.04 Pa (0.0228 mm Hg)
      Log Koa (Koawin est  ): 7.542
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.87E-007 
           Octanol/air (Koa) model:  8.55E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  3.56E-005 
           Mackay model           :  7.89E-005 
           Octanol/air (Koa) model:  0.000684 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 114.8009 E-12 cm3/molecule-sec
          Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.118 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 5.73E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1170
          Log Koc:  3.068 
    
     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 = 1.073 (BCF = 11.82)
           log Kow used: 2.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       5601  hours   (233.4 days)
        Half-Life from Model Lake : 6.121E+004  hours   (2550 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.65  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.54  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.111           2.24         1000       
       Water     25.3            900          1000       
       Soil      74.5            1.8e+003     1000       
       Sediment  0.147           8.1e+003     0          
         Persistence Time: 919 hr
    
    
    
    
                        

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