ChemSpider 2D Image | (3-Fluorophenyl)[4-(3-phenoxybenzyl)-1-piperazinyl]methanone | C24H23FN2O2

(3-Fluorophenyl)[4-(3-phenoxybenzyl)-1-piperazinyl]methanone

  • Molecular FormulaC24H23FN2O2
  • Average mass390.450 Da
  • Monoisotopic mass390.174347 Da
  • ChemSpider ID1621531

More details:






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

(3-Fluorophenyl)[4-(3-phenoxybenzyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(3-Fluorophényl)[4-(3-phénoxybenzyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(3-Fluorphenyl)[4-(3-phenoxybenzyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, (3-fluorophenyl)[4-[(3-phenoxyphenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
(3-fluorophenyl)[4-(3-phenoxybenzyl)piperazin-1-yl]methanone
(3-Fluoro-phenyl)-[4-(3-phenoxy-benzyl)-piperazin-1-yl]-methanone
(3-fluorophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
1-(3-fluorobenzoyl)-4-(3-phenoxybenzyl)piperazine
1-(3-FLUOROBENZOYL)-4-[(3-PHENOXYPHENYL)METHYL]PIPERAZINE
425395-96-6 [RN]

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

BIM-0032609.P001 [DBID]
CBMicro_032462 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.3±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: 4.13
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 213.50
ACD/KOC (pH 5.5): 1028.47
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1001.95
ACD/KOC (pH 7.4): 4826.51
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) =  4.28

 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):  0.7796
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.633E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -12.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.864
      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  ): 16.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  1.79E+004 
   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 = 138.6509 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 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    :  4.939E+005
      Log Koc:  5.694 

 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 = 2.594 (BCF = 392.5)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.813E+011  hours   (7.556E+009 days)
    Half-Life from Model Lake : 1.978E+012  hours   (8.242E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       9.03e-007       1.85         1000       
   Water     3.79            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.35            3.89e+004    0          
     Persistence Time: 8.35e+003 hr




                    

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