ChemSpider 2D Image | 4-[3-(4-Chlorophenyl)-3-(4-fluorophenyl)propyl]morpholine | C19H21ClFNO

4-[3-(4-Chlorophenyl)-3-(4-fluorophenyl)propyl]morpholine

  • Molecular FormulaC19H21ClFNO
  • Average mass333.828 Da
  • Monoisotopic mass333.129578 Da
  • ChemSpider ID17487297

More details:

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

4-[3-(4-Chlorophenyl)-3-(4-fluorophenyl)propyl]morpholine [ACD/IUPAC Name]
4-[3-(4-Chlorophényl)-3-(4-fluorophényl)propyl]morpholine [French] [ACD/IUPAC Name]
4-[3-(4-Chlorphenyl)-3-(4-fluorphenyl)propyl]morpholin [German] [ACD/IUPAC Name]
Morpholine, 4-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]- [ACD/Index Name]
4-[3-(4-Chloro-phenyl)-3-(4-fluoro-phenyl)-propyl]-morpholine
903204-58-0 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 451.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 227.1±28.7 °C
    Index of Refraction: 1.558
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 70.70
    ACD/KOC (pH 5.5): 235.29
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2266.08
    ACD/KOC (pH 7.4): 7541.12
    Polar Surface Area: 12 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 283.3±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-007  (Modified Grain method)
    Subcooled liquid VP: 9.44E-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):  16.62
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.422E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -6.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9017
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5096  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8479  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1071
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1712
 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):  0.00126 Pa (9.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.0492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0793 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8920 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.965E+004
      Log Koc:  4.953 

 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 = 2.615 (BCF = 412.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.296E+005  hours   (1.79E+004 days)
    Half-Life from Model Lake : 4.687E+006  hours   (1.953E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00348         1.61         1000       
   Water     4.26            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  4.07            3.89e+004    0          
     Persistence Time: 7.15e+003 hr

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