ChemSpider 2D Image | β-(4-Methoxyphenyl)-4-morpholineethanamine | C13H20N2O2

β-(4-Methoxyphenyl)-4-morpholineethanamine

  • Molecular FormulaC13H20N2O2
  • Average mass236.310 Da
  • Monoisotopic mass236.152481 Da
  • ChemSpider ID3094200

More details:

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

2-(4-Methoxyphenyl)-2-(4-morpholinyl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-2-(4-morpholinyl)ethanamine [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-2-(4-morpholinyl)éthanamine [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)-2-(morpholin-4-yl)ethan-1-amine
2-(4-methoxyphenyl)-2-(morpholin-4-yl)ethanamine
31466-47-4 [RN]
4-Morpholineethanamine, β-(4-methoxyphenyl)- [ACD/Index Name]
β-(4-Methoxyphenyl)-4-morpholineethanamine
(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethanamine
2-(4-methoxyphenyl)-2-morpholin-4-ylethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09615089 [DBID]
MFCD01631946 [DBID]
MFCD03840186 [DBID]
MFCD08445576 [DBID]
ZERO/005317 [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: 359.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.2±27.9 °C
    Index of Refraction: 1.552
    Molar Refractivity: 67.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.43
    ACD/LogD (pH 5.5): -2.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.45
    Polar Surface Area: 48 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 211.8±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000225 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):  1.338e+005
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7928e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.832E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -11.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3682
   Biowin2 (Non-Linear Model)     :   0.0665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3061
   Biowin6 (MITI Non-Linear Model):   0.1123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0230
 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):  0.03 Pa (0.000225 mm Hg)
  Log Koa (Koawin est  ): 11.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  0.0904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0036 
       Mackay model           :  0.00794 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.4017 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  454.4
      Log Koc:  2.657 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.522E+009  hours   (2.301E+008 days)
    Half-Life from Model Lake : 6.024E+010  hours   (2.51E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.25e-006       1.16         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 994 hr

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