ChemSpider 2D Image | 4-(4-Aminophenyl)-3-morpholinone | C10H12N2O2

4-(4-Aminophenyl)-3-morpholinone

  • Molecular FormulaC10H12N2O2
  • Average mass192.214 Da
  • Monoisotopic mass192.089874 Da
  • ChemSpider ID9369923

More details:

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

3-Morpholinone, 4-(4-aminophenyl)- [ACD/Index Name]
4-(4-Aminophenyl)-3-morpholinon [German] [ACD/IUPAC Name]
4-(4-Aminophenyl)-3-morpholinone [ACD/IUPAC Name]
4-(4-Aminophényl)-3-morpholinone [French] [ACD/IUPAC Name]
4-(4-Aminophenyl)morpholin-3-on [German]
438056-69-0 [RN]
9482023 [Beilstein]
MFCD08236742 [MDL number]
T6NV DOTJ AR DZ [WLN]
1329837-80-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 502.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.6±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.67
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.68
    ACD/LogD (pH 7.4): -0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 22.18
    Polar Surface Area: 56 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 151.5±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-006  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  4962
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8947e+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 :   1.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -10.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2851
   Biowin2 (Non-Linear Model)     :   0.0858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2027
   Biowin6 (MITI Non-Linear Model):   0.0927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0086
 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):  0.00577 Pa (4.33E-005 mm Hg)
  Log Koa (Koawin est  ): 9.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00052 
       Octanol/air (Koa) model:  0.00153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0184 
       Mackay model           :  0.0399 
       Octanol/air (Koa) model:  0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.9956 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0292 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.66
      Log Koc:  1.247 

 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.98E+008  hours   (2.075E+007 days)
    Half-Life from Model Lake : 5.433E+009  hours   (2.264E+008 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       2.33e-005       3.17         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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