ChemSpider 2D Image | 2-Ethoxy-1-[4-(4-fluorophenyl)-1-piperazinyl]ethanone | C14H19FN2O2

2-Ethoxy-1-[4-(4-fluorophenyl)-1-piperazinyl]ethanone

  • Molecular FormulaC14H19FN2O2
  • Average mass266.311 Da
  • Monoisotopic mass266.143066 Da
  • ChemSpider ID1617794

More details:

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

2-Ethoxy-1-[4-(4-fluorophenyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-Éthoxy-1-[4-(4-fluorophényl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
2-ethoxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
2-Ethoxy-1-[4-(4-fluorphenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-ethoxy-1-[4-(4-fluorophenyl)-1-piperazinyl]- [ACD/Index Name]
1-(ethoxyacetyl)-4-(4-fluorophenyl)piperazine
2-ethoxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one
MFCD03929257

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

MLS000063295 [DBID]
SMR000074932 [DBID]
ZINC02734467 [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: 421.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 208.7±28.7 °C
Index of Refraction: 1.529
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.68
ACD/KOC (pH 5.5): 135.46
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.71
ACD/KOC (pH 7.4): 135.92
Polar Surface Area: 33 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 227.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-006  (Modified Grain method)
    Subcooled liquid VP: 5.66E-005 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):  754.4
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88440 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -9.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5317
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8860  (months      )
   Biowin4 (Primary Survey Model) :   3.3847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1915
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9533
 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):  0.00755 Pa (5.66E-005 mm Hg)
  Log Koa (Koawin est  ): 11.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000398 
       Octanol/air (Koa) model:  0.0569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0142 
       Mackay model           :  0.0308 
       Octanol/air (Koa) model:  0.82 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.7023 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147
      Log Koc:  2.167 

 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 = 0.567 (BCF = 3.688)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.029E+008  hours   (8.452E+006 days)
    Half-Life from Model Lake : 2.213E+009  hours   (9.221E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       4.1e-005        2.43         1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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