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Search term: 189763-65-3 (Found by approved synonym)
ChemSpider 2D Image | 3'-Fluoro-4'-morpholinoacetophenone | C12H14FNO2

3'-Fluoro-4'-morpholinoacetophenone

  • Molecular FormulaC12H14FNO2
  • Average mass223.243 Da
  • Monoisotopic mass223.100861 Da
  • ChemSpider ID677994

More details:

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

1-(3-Fluoro-4-morpholin-4-yl-phenyl)-ethanone
1-[3-Fluor-4-(4-morpholinyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[3-Fluoro-4-(4-morpholinyl)phenyl]ethanone [ACD/IUPAC Name]
1-[3-Fluoro-4-(4-morpholinyl)phényl]éthanone [French] [ACD/IUPAC Name]
1-[3-fluoro-4-(morpholin-4-yl)phenyl]ethanone
189763-65-3 [RN]
3'-Fluoro-4'-morpholinoacetophenone
Ethanone, 1-[3-fluoro-4-(4-morpholinyl)phenyl]- [ACD/Index Name]
1-(3-fluoro-4-morpholin-4-ylphenyl)ethanone
1-(3-fluoro-4-morpholinophenyl)ethanone
More...

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

BAS 03154103 [DBID]
ZINC00264159 [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: 374.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.5±27.9 °C
    Index of Refraction: 1.528
    Molar Refractivity: 58.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.29
    ACD/KOC (pH 5.5): 209.61
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.29
    ACD/KOC (pH 7.4): 209.68
    Polar Surface Area: 30 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 188.5±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000271  (Modified Grain method)
    Subcooled liquid VP: 0.00118 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):  1253
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0439e+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 :   1.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.353E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -7.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7145
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0129  (months      )
   Biowin4 (Primary Survey Model) :   3.2191  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2037
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7338
 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):  0.157 Pa (0.00118 mm Hg)
  Log Koa (Koawin est  ): 8.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-005 
       Octanol/air (Koa) model:  0.00022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000688 
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.0173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.0151 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.81
      Log Koc:  1.170 

 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 = -0.258 (BCF = 0.5519)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.998E+005  hours   (2.916E+004 days)
    Half-Life from Model Lake : 7.635E+006  hours   (3.181E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.00972         2.14         1000       
   Water     31.6            1.44e+003    1000       
   Soil      68.3            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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