ChemSpider 2D Image | 4-[2-Amino-1-(4-morpholinyl)ethyl]-N,N-dimethylaniline | C14H23N3O

4-[2-Amino-1-(4-morpholinyl)ethyl]-N,N-dimethylaniline

  • Molecular FormulaC14H23N3O
  • Average mass249.352 Da
  • Monoisotopic mass249.184113 Da
  • ChemSpider ID16807318

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

4-[2-Amino-1-(4-morpholinyl)ethyl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-[2-Amino-1-(4-morpholinyl)ethyl]-N,N-dimethylaniline [ACD/IUPAC Name]
4-[2-Amino-1-(4-morpholinyl)éthyl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4-[2-Amino-1-(morpholin-4-yl)ethyl]-N,N-dimethylaniline
4-Morpholineethanamine, β-[4-(dimethylamino)phenyl]- [ACD/Index Name]
919021-26-4 [RN]
N-[4-(2-amino-1-morpholin-4-ylethyl)phenyl]-N,N-dimethylamine
[4-(2-Amino-1-morpholin-4-yl-ethyl)-phenyl]-
[4-(2-amino-1-morpholin-4-ylethyl)phenyl]dimethylamine
[4-(2-Amino-1-morpholin-4-yl-ethyl)-phenyl]-dimethyl-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08686832 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 383.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 185.8±27.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 75.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.62
    ACD/LogD (pH 5.5): -2.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 42 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 225.8±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000124 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):  9.383e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.406E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -11.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0248
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1543  (months      )
   Biowin4 (Primary Survey Model) :   2.9455  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0123
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3554
 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):  0.0165 Pa (0.000124 mm Hg)
  Log Koa (Koawin est  ): 12.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  0.413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00651 
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 397.2243 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.387 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  297.4
      Log Koc:  2.473 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.106E+010  hours   (8.775E+008 days)
    Half-Life from Model Lake : 2.297E+011  hours   (9.573E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5e-007          0.646        1000       
   Water     47.4            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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