ChemSpider 2D Image | 1-(4-Chlorophenoxy)-3-[4-(2-fluorophenyl)-1-piperazinyl]-2-propanol | C19H22ClFN2O2

1-(4-Chlorophenoxy)-3-[4-(2-fluorophenyl)-1-piperazinyl]-2-propanol

  • Molecular FormulaC19H22ClFN2O2
  • Average mass364.842 Da
  • Monoisotopic mass364.135376 Da
  • ChemSpider ID2051023

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

1-(4-Chlorophenoxy)-3-[4-(2-fluorophenyl)-1-piperazinyl]-2-propanol [ACD/IUPAC Name]
1-(4-Chlorophénoxy)-3-[4-(2-fluorophényl)-1-pipérazinyl]-2-propanol [French] [ACD/IUPAC Name]
1-(4-Chlorphenoxy)-3-[4-(2-fluorphenyl)-1-piperazinyl]-2-propanol [German] [ACD/IUPAC Name]
1-Piperazineethanol, α-[(4-chlorophenoxy)methyl]-4-(2-fluorophenyl)- [ACD/Index Name]
(2S)-1-(4-chlorophenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
1-(4-chlorophenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
1-(4-Chloro-phenoxy)-3-[4-(2-fluoro-phenyl)-piperazin-1-yl]-propan-2-ol
439130-66-2 [RN]
AB00022572-01
AC1MCIMP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15128639 [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: 525.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 271.8±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 32.15
    ACD/KOC (pH 5.5): 208.61
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 325.05
    ACD/KOC (pH 7.4): 2109.41
    Polar Surface Area: 36 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 289.3±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-010  (Modified Grain method)
    Subcooled liquid VP: 6.84E-009 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):  80.19
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1298.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.962E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -12.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5384
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3716  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8000  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0298
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7625
 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):  9.12E-007 Pa (6.84E-009 mm Hg)
  Log Koa (Koawin est  ): 15.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29 
       Octanol/air (Koa) model:  1.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.5866 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3194
      Log Koc:  3.504 

 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 = 1.180 (BCF = 15.13)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.864E+011  hours   (7.766E+009 days)
    Half-Life from Model Lake : 2.033E+012  hours   (8.472E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       1.87e-006       1.33         1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

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