ChemSpider 2D Image | N-(4-aminophenyl)-2-morpholinoacetamide | C12H17N3O2

N-(4-aminophenyl)-2-morpholinoacetamide

  • Molecular FormulaC12H17N3O2
  • Average mass235.282 Da
  • Monoisotopic mass235.132080 Da
  • ChemSpider ID10825276

More details:






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

105076-76-4 [RN]
4-Morpholineacetamide, N-(4-aminophenyl)- [ACD/Index Name]
MFCD03274587 [MDL number]
N-(4-Aminophenyl)-2-(4-morpholinyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Aminophenyl)-2-(4-morpholinyl)acetamide [ACD/IUPAC Name]
N-(4-Aminophényl)-2-(4-morpholinyl)acétamide [French] [ACD/IUPAC Name]
N-(4-aminophenyl)-2-morpholin-4-ylacetamide
N-(4-aminophenyl)-2-morpholinoacetamide
AC1Q522V
BB_SC-7930
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 384.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 186.3±25.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 66.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.24
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.53
    ACD/LogD (pH 7.4): 0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.21
    Polar Surface Area: 68 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 189.4±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) =  -0.60
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  431.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.32E-008  (Modified Grain method)
        Subcooled liquid VP: 1.39E-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):  4523
           log Kow used: -0.60 (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
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.48E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.272E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.60  (KowWin est)
      Log Kaw used:  -14.218  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.618
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0593
       Biowin2 (Non-Linear Model)     :   0.0055
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2266  (months      )
       Biowin4 (Primary Survey Model) :   3.3076  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0589
       Biowin6 (MITI Non-Linear Model):   0.0242
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1775
     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):  0.000185 Pa (1.39E-006 mm Hg)
      Log Koa (Koawin est  ): 13.618
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0162 
           Octanol/air (Koa) model:  10.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.369 
           Mackay model           :  0.564 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 203.6455 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.630 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  60.01
          Log Koc:  1.778 
    
     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: -0.60 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.068E+012  hours   (2.528E+011 days)
        Half-Life from Model Lake :  6.62E+013  hours   (2.758E+012 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       3.07e-009       1.26         1000       
       Water     49.3            1.44e+003    1000       
       Soil      50.6            2.88e+003    1000       
       Sediment  0.0961          1.3e+004     0          
         Persistence Time: 1.17e+003 hr
    
    
    
    
                        

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