ChemSpider 2D Image | N-[4-(dimethylamino)benzyl]-N-ethylamine | C11H18N2

N-[4-(dimethylamino)benzyl]-N-ethylamine

  • Molecular FormulaC11H18N2
  • Average mass178.274 Da
  • Monoisotopic mass178.147003 Da
  • ChemSpider ID2780790

More details:






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

4-[(Ethylamino)methyl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-[(Ethylamino)methyl]-N,N-dimethylaniline [ACD/IUPAC Name]
4-[(Éthylamino)méthyl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenemethanamine, 4-(dimethylamino)-N-ethyl- [ACD/Index Name]
MFCD00465457 [MDL number]
N-[4-(dimethylamino)benzyl]-N-ethylamine
[313552-99-7] [RN]
313552-99-7 [RN]
4-((Ethylamino)methyl)-N,N-dimethylaniline
4-(dimethylamino)-N-ethyl-Benzenemethanamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 270.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 105.7±11.4 °C
    Index of Refraction: 1.541
    Molar Refractivity: 58.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): -0.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 15 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 185.6±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) =  2.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  262.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  52.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00801  (Modified Grain method)
        Subcooled liquid VP: 0.0142 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):  7501
           log Kow used: 2.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  28164 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.83E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.505E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.20  (KowWin est)
      Log Kaw used:  -5.937  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.137
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6112
       Biowin2 (Non-Linear Model)     :   0.3462
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5748  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3458  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1580
       Biowin6 (MITI Non-Linear Model):   0.0521
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6633
     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):  1.89 Pa (0.0142 mm Hg)
      Log Koa (Koawin est  ): 8.137
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.58E-006 
           Octanol/air (Koa) model:  3.37E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  5.72E-005 
           Mackay model           :  0.000127 
           Octanol/air (Koa) model:  0.00268 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 283.0693 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.206 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 9.2E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  463.1
          Log Koc:  2.666 
    
     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 = 0.997 (BCF = 9.931)
           log Kow used: 2.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.762E+004  hours   (1151 days)
        Half-Life from Model Lake : 3.015E+005  hours   (1.256E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.48  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.38  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0422          0.907        1000       
       Water     26              900          1000       
       Soil      73.8            1.8e+003     1000       
       Sediment  0.13            8.1e+003     0          
         Persistence Time: 934 hr
    
    
    
    
                        

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