ChemSpider 2D Image | N-Methyl-1-(2-methylphenyl)-2-propanamine | C11H17N

N-Methyl-1-(2-methylphenyl)-2-propanamine

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID19293397

More details:






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

Benzeneethanamine, N,α,2-trimethyl- [ACD/Index Name]
N-Methyl-1-(2-methylphenyl)-2-propanamin [German] [ACD/IUPAC Name]
N-Methyl-1-(2-methylphenyl)-2-propanamine [ACD/IUPAC Name]
N-Méthyl-1-(2-méthylphényl)-2-propanamine [French] [ACD/IUPAC Name]
861007-65-0 [RN]
methyl[1-(2-methylphenyl)propan-2-yl]amine
MFCD09886617

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

    Density: 0.9±0.0 g/cm3
    Boiling Point: 239.9±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 47.7±0.0 kJ/mol
    Flash Point: 99.7±0.0 °C
    Index of Refraction: 1.503
    Molar Refractivity: 53.4±0.0 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): -0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 12 Å2
    Polarizability: 21.2±0.0 10-24cm3
    Surface Tension: 31.0±0.0 dyne/cm
    Molar Volume: 180.7±0.0 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) =  2.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  234.51  (Adapted Stein & Brown method)
        Melting Pt (deg C):  20.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0618  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2910
           log Kow used: 2.77 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1396.7 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.61E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.562E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.77  (KowWin est)
      Log Kaw used:  -3.972  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.742
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9330
       Biowin2 (Non-Linear Model)     :   0.9505
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7131  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5184  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2285
       Biowin6 (MITI Non-Linear Model):   0.1336
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1869
     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):  7.83 Pa (0.0587 mm Hg)
      Log Koa (Koawin est  ): 6.742
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.83E-007 
           Octanol/air (Koa) model:  1.36E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.38E-005 
           Mackay model           :  3.07E-005 
           Octanol/air (Koa) model:  0.000108 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  94.1101 E-12 cm3/molecule-sec
          Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.364 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.23E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2662
          Log Koc:  3.425 
    
     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 = 1.432 (BCF = 27.03)
           log Kow used: 2.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.61E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      287.9  hours   (12 days)
        Half-Life from Model Lake :       3248  hours   (135.3 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.29  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.03  percent
        Total to Air:                0.14  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.134           2.73         1000       
       Water     20.9            900          1000       
       Soil      78.7            1.8e+003     1000       
       Sediment  0.289           8.1e+003     0          
         Persistence Time: 975 hr
    
    
    
    
                        

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