ChemSpider 2D Image | Ethyl-(2-phenyl-propyl)-amine | C11H17N

Ethyl-(2-phenyl-propyl)-amine

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID10617484

More details:






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

52497-69-5 [RN]
Benzeneethanamine, N-ethyl-β-methyl- [ACD/Index Name]
Ethyl-(2-phenyl-propyl)-amine
N-Ethyl-2-phenyl-1-propanamin [German] [ACD/IUPAC Name]
N-Ethyl-2-phenyl-1-propanamine [ACD/IUPAC Name]
N-Éthyl-2-phényl-1-propanamine [French] [ACD/IUPAC Name]
[52497-69-5] [RN]
91339-15-0 [RN]
AGN-PC-05W6VK
benzeneethanamine, N-ethyl-b-methyl-
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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: 230.0±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.7±3.0 kJ/mol
    Flash Point: 90.5±10.9 °C
    Index of Refraction: 1.500
    Molar Refractivity: 53.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): -0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.12
    Polar Surface Area: 12 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 31.6±3.0 dyne/cm
    Molar Volume: 181.3±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) =  2.71
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  234.51  (Adapted Stein & Brown method)
        Melting Pt (deg C):  13.96  (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):  3250
           log Kow used: 2.71 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1359.7 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.14E-006  atm-m3/mole
       Group Method:   7.56E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.085E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.71  (KowWin est)
      Log Kaw used:  -3.892  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.602
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0064
       Biowin2 (Non-Linear Model)     :   0.9849
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8100  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5918  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3907
       Biowin6 (MITI Non-Linear Model):   0.3293
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5659
     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  ): 6.602
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.83E-007 
           Octanol/air (Koa) model:  9.82E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.38E-005 
           Mackay model           :  3.07E-005 
           Octanol/air (Koa) model:  7.85E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  89.7169 E-12 cm3/molecule-sec
          Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.431 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    :  3032
          Log Koc:  3.482 
    
     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 = 1.389 (BCF = 24.47)
           log Kow used: 2.71 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.56E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      990.8  hours   (41.29 days)
        Half-Life from Model Lake : 1.092E+004  hours   (454.8 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.90  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.75  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.291           2.86         1000       
       Water     26.3            360          1000       
       Soil      73.1            720          1000       
       Sediment  0.261           3.24e+003    0          
         Persistence Time: 453 hr
    
    
    
    
                        

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