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Search term: 29942-00-5 (Found by approved synonym)
ChemSpider 2D Image | 2-(4-acetylphenoxy)-1-morpholinoethan-1-one | C14H17NO4

2-(4-acetylphenoxy)-1-morpholinoethan-1-one

  • Molecular FormulaC14H17NO4
  • Average mass263.289 Da
  • Monoisotopic mass263.115753 Da
  • ChemSpider ID31987

More details:

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

1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]ethanone
2-(4-Acetylphenoxy)-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-(4-Acetylphenoxy)-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-(4-Acétylphénoxy)-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
2-(4-acetylphenoxy)-1-morpholinoethan-1-one
29942-00-5 [RN]
Ethanone, 2-(4-acetylphenoxy)-1-(4-morpholinyl)- [ACD/Index Name]
MFCD01429318 [MDL number]
1-4-(2-Morpholin-4-yl-2-oxoethoxy)phenylethanone
1-acetyl-4-(2-morpholin-4-yl-2-oxoethoxy)benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0539318 [DBID]
ZINC02011302 [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: 488.8±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: 1.542
    Molar Refractivity: 69.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 2.99
    ACD/KOC (pH 5.5): 76.31
    ACD/LogD (pH 7.4): 0.93
    ACD/BCF (pH 7.4): 2.99
    ACD/KOC (pH 7.4): 76.31
    Polar Surface Area: 56 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 219.7±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-007  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  1.806e+004
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8168e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -12.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6237
   Biowin2 (Non-Linear Model)     :   0.5811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5315
   Biowin6 (MITI Non-Linear Model):   0.4342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1183
 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):  0.00173 Pa (1.3E-005 mm Hg)
  Log Koa (Koawin est  ): 12.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0588 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.7993 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.13
      Log Koc:  1.282 

 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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.612E+010  hours   (1.922E+009 days)
    Half-Life from Model Lake : 5.031E+011  hours   (2.096E+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       3.07e-007       3.22         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 983 hr

    Click to predict properties on the Chemicalize site


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