ChemSpider 2D Image | 4-Fluorophenyl 4-morpholinecarboxylate | C11H12FNO3

4-Fluorophenyl 4-morpholinecarboxylate

  • Molecular FormulaC11H12FNO3
  • Average mass225.216 Da
  • Monoisotopic mass225.080124 Da
  • ChemSpider ID2203000

More details:

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

4-Fluorophenyl 4-morpholinecarboxylate [ACD/IUPAC Name]
4-fluorophenyl morpholine-4-carboxylate
4-Fluorphenyl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-Morpholinecarboxylate de 4-fluorophényle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 4-fluorophenyl ester [ACD/Index Name]
Morpholine-4-carboxylic acid 4-fluoro-phenyl ester
(4-fluorophenyl) morpholine-4-carboxylate
526190-32-9 [RN]
MFCD03330500

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

BAS 04999443 [DBID]
ZINC04294160 [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: 330.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 153.4±27.9 °C
    Index of Refraction: 1.531
    Molar Refractivity: 54.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.81
    ACD/KOC (pH 5.5): 227.97
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.81
    ACD/KOC (pH 7.4): 227.97
    Polar Surface Area: 39 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 175.9±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000536  (Modified Grain method)
    Subcooled liquid VP: 0.00201 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):  2076
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.651E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -7.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4375
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2391  (months      )
   Biowin4 (Primary Survey Model) :   3.7201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1293
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2829
 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):  0.268 Pa (0.00201 mm Hg)
  Log Koa (Koawin est  ): 9.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  0.000267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000404 
       Mackay model           :  0.000895 
       Octanol/air (Koa) model:  0.0209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5446 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000649 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.04
      Log Koc:  1.232 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.469E-010  L/mol-sec
  Kb Half-Life at pH 8: 4.915E+007  years  
  Kb Half-Life at pH 7: 4.915E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.375 (BCF = 2.369)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.558E+006  hours   (6.491E+004 days)
    Half-Life from Model Lake :   1.7E+007  hours   (7.081E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00523         3.8          1000       
   Water     36.9            1.44e+003    1000       
   Soil      63              2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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