ChemSpider 2D Image | 2-Methyl-1-(4-methylphenyl)-2-propanamine | C11H17N

2-Methyl-1-(4-methylphenyl)-2-propanamine

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID104146

More details:






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

2-Methyl-1-(4-methylphenyl)-2-propanamin [German] [ACD/IUPAC Name]
2-Methyl-1-(4-methylphenyl)-2-propanamine [ACD/IUPAC Name]
2-Méthyl-1-(4-méthylphényl)-2-propanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, α,α,4-trimethyl- [ACD/Index Name]
[1,1-dimethyl-2-(4-methylphenyl)ethyl]amine
1,1-DIMETHYL-2-PARA-TOLYL-ETHYLAMINE
1,1-Dimethyl-2-p-tolyl-ethylamine
2-methyl-1-(4-methylphenyl)propan-2-amine
2-methyl-1-(p-tolyl)propan-2-amine
67510-95-6 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 0.9±0.1 g/cm3
    Boiling Point: 244.2±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.1±3.0 kJ/mol
    Flash Point: 106.5±6.3 °C
    Index of Refraction: 1.521
    Molar Refractivity: 53.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.49
    Polar Surface Area: 26 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 34.6±3.0 dyne/cm
    Molar Volume: 175.3±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) =  2.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  241.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  46.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0263  (Modified Grain method)
        Subcooled liquid VP: 0.0411 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):  2982
           log Kow used: 2.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  843.66 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.58E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.895E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.76  (KowWin est)
      Log Kaw used:  -4.190  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.950
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7491
       Biowin2 (Non-Linear Model)     :   0.7740
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5010  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3650  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3468
       Biowin6 (MITI Non-Linear Model):   0.2024
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3553
     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):  5.48 Pa (0.0411 mm Hg)
      Log Koa (Koawin est  ): 6.950
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.47E-007 
           Octanol/air (Koa) model:  2.19E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.98E-005 
           Mackay model           :  4.38E-005 
           Octanol/air (Koa) model:  0.000175 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  28.8209 E-12 cm3/molecule-sec
          Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.453 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 3.18E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2564
          Log Koc:  3.409 
    
     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 = 1.422 (BCF = 26.44)
           log Kow used: 2.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      474.8  hours   (19.78 days)
        Half-Life from Model Lake :       5287  hours   (220.3 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.18  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.98  percent
        Total to Air:                0.09  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.386           8.91         1000       
       Water     20.8            900          1000       
       Soil      78.5            1.8e+003     1000       
       Sediment  0.283           8.1e+003     0          
         Persistence Time: 991 hr
    
    
    
    
                        

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