ChemSpider 2D Image | 2-(4-Amino-3-methylphenoxy)-1-(4-morpholinyl)ethanone | C13H18N2O3

2-(4-Amino-3-methylphenoxy)-1-(4-morpholinyl)ethanone

  • Molecular FormulaC13H18N2O3
  • Average mass250.294 Da
  • Monoisotopic mass250.131744 Da
  • ChemSpider ID1243976

More details:

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

2-(4-Amino-3-methylphenoxy)-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-(4-Amino-3-methylphenoxy)-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-(4-Amino-3-méthylphénoxy)-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
2-(4-amino-3-methylphenoxy)-1-(morpholin-4-yl)ethan-1-one
2-(4-Amino-3-methyl-phenoxy)-1-morpholin-4-yl-ethanone
727674-88-6 [RN]
Ethanone, 2-(4-amino-3-methylphenoxy)-1-(4-morpholinyl)- [ACD/Index Name]
[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]amine
[2-Methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-amine
2-(4-amino-3-methylphenoxy)-1-(morpholin-4-yl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3767/0159777 [DBID]
BAS 14051057 [DBID]
ZINC01431530 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 488.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.4±28.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 68.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.18
    ACD/KOC (pH 5.5): 37.29
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.39
    ACD/KOC (pH 7.4): 44.11
    Polar Surface Area: 65 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 206.8±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) =  -0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-007  (Modified Grain method)
    Subcooled liquid VP: 8.19E-006 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):  1154
       log Kow used: -0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0312e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.210E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -12.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4440
   Biowin2 (Non-Linear Model)     :   0.4097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3276
   Biowin6 (MITI Non-Linear Model):   0.1441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2010
 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):  0.00109 Pa (8.19E-006 mm Hg)
  Log Koa (Koawin est  ): 12.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00275 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0903 
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.3763 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.66
      Log Koc:  1.487 

 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: -0.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.1E+011  hours   (8.752E+009 days)
    Half-Life from Model Lake : 2.291E+012  hours   (9.547E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       6.86e-008       1.47         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

    Click to predict properties on the Chemicalize site


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