ChemSpider 2D Image | N,N-Diethyl-4-{[(2-phenylethyl)amino]methyl}aniline | C19H26N2

N,N-Diethyl-4-{[(2-phenylethyl)amino]methyl}aniline

  • Molecular FormulaC19H26N2
  • Average mass282.423 Da
  • Monoisotopic mass282.209595 Da
  • ChemSpider ID3451542

More details:

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

Benzeneethanamine, N-[[4-(diethylamino)phenyl]methyl]- [ACD/Index Name]
N,N-Diethyl-4-{[(2-phenylethyl)amino]methyl}anilin [German] [ACD/IUPAC Name]
N,N-Diethyl-4-{[(2-phenylethyl)amino]methyl}aniline [ACD/IUPAC Name]
N,N-Diéthyl-4-{[(2-phényléthyl)amino]méthyl}aniline [French] [ACD/IUPAC Name]
827329-48-6 [RN]
AC1N6ZV1
AGN-PC-0L7TXM
AKOS002618579
AN-465/42889149
Diethyl-[4-(phenethylamino-methyl)-phenyl]-amine
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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: 418.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 149.6±14.1 °C
    Index of Refraction: 1.574
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.18
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 5.89
    ACD/KOC (pH 7.4): 25.01
    Polar Surface Area: 15 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 279.3±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-006  (Modified Grain method)
    Subcooled liquid VP: 1.94E-005 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):  16.2
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.818 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.533E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -6.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7444
   Biowin2 (Non-Linear Model)     :   0.5650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1319  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0680
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9125
 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):  0.00259 Pa (1.94E-005 mm Hg)
  Log Koa (Koawin est  ): 11.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.0697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0402 
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.6211 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.057 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.955E+004
      Log Koc:  4.842 

 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 = 2.897 (BCF = 788.7)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.442E+005  hours   (1.017E+004 days)
    Half-Life from Model Lake : 2.664E+006  hours   (1.11E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0154          0.902        1000       
   Water     11.6            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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