ChemSpider 2D Image | (3-Fluorophenyl)[4-(2-naphthylmethyl)-1-piperazinyl]methanone | C22H21FN2O

(3-Fluorophenyl)[4-(2-naphthylmethyl)-1-piperazinyl]methanone

  • Molecular FormulaC22H21FN2O
  • Average mass348.413 Da
  • Monoisotopic mass348.163788 Da
  • ChemSpider ID681890

More details:

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

(3-Fluoro-phenyl)-(4-naphthalen-2-ylmethyl-piperazin-1-yl)-methanone
(3-Fluorophenyl)[4-(2-naphthylmethyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(3-Fluorophenyl)[4-(2-naphthylmethyl)piperazin-1-yl]methanone
(3-Fluorophényl)[4-(2-naphtylméthyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(3-Fluorphenyl)[4-(2-naphthylmethyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, (3-fluorophenyl)[4-(2-naphthalenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(3-fluorophenyl)[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
(3-fluorophenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
1-(3-fluorobenzoyl)-4-(2-naphthylmethyl)piperazine
1-(3-FLUOROBENZOYL)-4-(NAPHTHALEN-2-YLMETHYL)PIPERAZINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01042217 [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: 518.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.3±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 102.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 60.01
    ACD/KOC (pH 5.5): 375.22
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 390.47
    ACD/KOC (pH 7.4): 2441.36
    Polar Surface Area: 24 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 282.2±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-010  (Modified Grain method)
    Subcooled liquid VP: 6.47E-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):  7.947
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.552E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -11.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2234
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7133  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1516
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3438
 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):  8.63E-006 Pa (6.47E-008 mm Hg)
  Log Koa (Koawin est  ): 15.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.348 
       Octanol/air (Koa) model:  530 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.1768 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.533E+005
      Log Koc:  5.548 

 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 = 1.916 (BCF = 82.41)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.835E+010  hours   (1.598E+009 days)
    Half-Life from Model Lake : 4.183E+011  hours   (1.743E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       1.03e-006       1.47         1000       
   Water     5.07            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.417           3.89e+004    0          
     Persistence Time: 7.42e+003 hr

    Click to predict properties on the Chemicalize site


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