ChemSpider 2D Image | {5-[(4-Isopropylphenoxy)methyl]-2-furyl}{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methanone | C26H27F3N2O3

{5-[(4-Isopropylphenoxy)methyl]-2-furyl}{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methanone

  • Molecular FormulaC26H27F3N2O3
  • Average mass472.499 Da
  • Monoisotopic mass472.197388 Da
  • ChemSpider ID20210482

More details:

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

{5-[(4-Isopropylphenoxy)methyl]-2-furyl}{4-[3-(trifluormethyl)phenyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
{5-[(4-Isopropylphenoxy)methyl]-2-furyl}{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
{5-[(4-Isopropylphénoxy)méthyl]-2-furyl}{4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, [5-[[4-(1-methylethyl)phenoxy]methyl]-2-furanyl][4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]- [ACD/Index Name]
1-(5-{[4-(PROPAN-2-YL)PHENOXY]METHYL}FURAN-2-CARBONYL)-4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZINE
1-[5-(4-ISOPROPYLPHENOXYMETHYL)FURAN-2-CARBONYL]-4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZINE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 592.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 312.0±30.1 °C
Index of Refraction: 1.555
Molar Refractivity: 122.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7761.89
ACD/KOC (pH 5.5): 21184.25
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7762.92
ACD/KOC (pH 7.4): 21187.04
Polar Surface Area: 46 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 380.9±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-011  (Modified Grain method)
    Subcooled liquid VP: 6.63E-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):  0.01255
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -10.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1936
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2000  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8176  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3080
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3108
 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):  8.84E-007 Pa (6.63E-009 mm Hg)
  Log Koa (Koawin est  ): 16.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39 
       Octanol/air (Koa) model:  6.04E+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 = 178.5548 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.323E+006
      Log Koc:  6.122 

 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 = 3.747 (BCF = 5580)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.176E+009  hours   (9.065E+007 days)
    Half-Life from Model Lake : 2.373E+010  hours   (9.889E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.000128        1.44         1000       
   Water     1.51            4.32e+003    1000       
   Soil      64.6            8.64e+003    1000       
   Sediment  33.9            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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