ChemSpider 2D Image | 4-Fluoro-N-[2-(4-morpholinyl)ethyl]benzamide | C13H17FN2O2

4-Fluoro-N-[2-(4-morpholinyl)ethyl]benzamide

  • Molecular FormulaC13H17FN2O2
  • Average mass252.285 Da
  • Monoisotopic mass252.127411 Da
  • ChemSpider ID729439

More details:

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

4-Fluor-N-[2-(4-morpholinyl)ethyl]benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[2-(4-morpholinyl)ethyl]benzamide [ACD/IUPAC Name]
4-Fluoro-N-[2-(4-morpholinyl)éthyl]benzamide [French] [ACD/IUPAC Name]
64544-18-9 [RN]
Benzamide, 4-fluoro-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)carboxamide
4-Fluoro-N-(2-(4-morpholinyl)ethyl)benzamide
4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
4-Fluoro-N-(2-morpholin-4-yl-ethyl)-benzamide
4-FLUORO-N-(2-MORPHOLINOETHYL)BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/40082344 [DBID]
BAS 03214405 [DBID]
BIM-0015258.P001 [DBID]
BRN 0530849 [DBID]
CBMicro_015105 [DBID]
MLS000526494 [DBID]
SMR000116968 [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: 420.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 208.1±27.3 °C
    Index of Refraction: 1.527
    Molar Refractivity: 66.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.51
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.14
    ACD/KOC (pH 7.4): 75.02
    Polar Surface Area: 42 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 215.1±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-007  (Modified Grain method)
    Subcooled liquid VP: 9.24E-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):  5634
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5746e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.227E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -11.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5250
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9170  (months      )
   Biowin4 (Primary Survey Model) :   3.4049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2328
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8737
 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):  0.00123 Pa (9.24E-006 mm Hg)
  Log Koa (Koawin est  ): 12.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  1.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0808 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.9397 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.5
      Log Koc:  2.317 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.633E+010  hours   (1.514E+009 days)
    Half-Life from Model Lake : 3.963E+011  hours   (1.651E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.14e-007       1.57         1000       
   Water     46              1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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