ChemSpider 2D Image | 1-(4-morpholinyl)-2-(4-phenylphenoxy)-1-propanone | C19H21NO3

1-(4-morpholinyl)-2-(4-phenylphenoxy)-1-propanone

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID2241398

More details:

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

1-(4-morpholinyl)-2-(4-phenylphenoxy)-1-propanone
1-Propanone, 2-([1,1'-biphenyl]-4-yloxy)-1-(4-morpholinyl)- [ACD/Index Name]
2-(4-Biphenylyloxy)-1-(4-morpholinyl)-1-propanon [German] [ACD/IUPAC Name]
2-(4-Biphenylyloxy)-1-(4-morpholinyl)-1-propanone [ACD/IUPAC Name]
2-(4-Biphénylyloxy)-1-(4-morpholinyl)-1-propanone [French] [ACD/IUPAC Name]
1-morpholin-4-yl-2-(4-phenylphenoxy)propan-1-one
2-(biphenyl-4-yloxy)-1-(morpholin-4-yl)propan-1-one
2-(Biphenyl-4-yloxy)-1-morpholin-4-yl-propan-1-one
4-[2-(4-biphenylyloxy)propanoyl]morpholine
MFCD03944559

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

MLS000066234 [DBID]
SMR000079872 [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: 517.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.7±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 88.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.76
    ACD/KOC (pH 5.5): 1126.64
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.76
    ACD/KOC (pH 7.4): 1126.64
    Polar Surface Area: 39 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 270.4±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-008  (Modified Grain method)
    Subcooled liquid VP: 5.22E-007 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):  69.77
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.13 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.572E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7221
   Biowin2 (Non-Linear Model)     :   0.8695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2117
   Biowin6 (MITI Non-Linear Model):   0.0820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1772
 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):  6.96E-005 Pa (5.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0431 
       Octanol/air (Koa) model:  1.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.609 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9771 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4280
      Log Koc:  3.631 

 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 = 1.264 (BCF = 18.38)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.984E+008  hours   (3.743E+007 days)
    Half-Life from Model Lake : 9.801E+009  hours   (4.084E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       2.83e-005       3.06         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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