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ChemSpider 2D Image | {4-[4-(Benzyloxy)phenyl]-1-piperazinyl}(3-fluorophenyl)methanone | C24H23FN2O2

{4-[4-(Benzyloxy)phenyl]-1-piperazinyl}(3-fluorophenyl)methanone

  • Molecular FormulaC24H23FN2O2
  • Average mass390.450 Da
  • Monoisotopic mass390.174347 Da
  • ChemSpider ID3528280

More details:






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

{4-[4-(Benzyloxy)phenyl]-1-piperazinyl}(3-fluorophenyl)methanone [ACD/IUPAC Name]
{4-[4-(Benzyloxy)phényl]-1-pipérazinyl}(3-fluorophényl)méthanone [French] [ACD/IUPAC Name]
{4-[4-(Benzyloxy)phenyl]-1-piperazinyl}(3-fluorphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, (3-fluorophenyl)[4-[4-(phenylmethoxy)phenyl]-1-piperazinyl]- [ACD/Index Name]
[4-(4-Benzyloxy-phenyl)-piperazin-1-yl]-(3-fluoro-phenyl)-methanone
{4-[4-(benzyloxy)phenyl]piperazin-1-yl}(3-fluorophenyl)methanone
1-[4-(benzyloxy)phenyl]-4-(3-fluorobenzoyl)piperazine
3-fluorophenyl 4-[4-(phenylmethoxy)phenyl]piperazinyl ketone
MFCD02612416

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 585.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.8±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 110.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 962.73
ACD/KOC (pH 5.5): 4744.21
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 970.69
ACD/KOC (pH 7.4): 4783.44
Polar Surface Area: 33 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 318.7±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-008 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):  0.573
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -11.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0166
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5842  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0650
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1384
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 16.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  3.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.1313 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.121E+005
      Log Koc:  5.050 

 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 = 2.714 (BCF = 518.1)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.857E+010  hours   (1.19E+009 days)
    Half-Life from Model Lake : 3.116E+011  hours   (1.298E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       5.63e-006       1.39         1000       
   Water     3.65            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  4.68            3.89e+004    0          
     Persistence Time: 8.5e+003 hr




                    

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