ChemSpider 2D Image | (4-Phenyl-1-piperazinyl)(4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)methanone | C23H20F3N3O2

(4-Phenyl-1-piperazinyl)(4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)methanone

  • Molecular FormulaC23H20F3N3O2
  • Average mass427.419 Da
  • Monoisotopic mass427.150757 Da
  • ChemSpider ID2707313

More details:

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

(4-Phenyl-1-piperazinyl)(4-{[5-(trifluormethyl)-2-pyridinyl]oxy}phenyl)methanon [German] [ACD/IUPAC Name]
(4-Phenyl-1-piperazinyl)(4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)methanone [ACD/IUPAC Name]
(4-Phényl-1-pipérazinyl)(4-{[5-(trifluorométhyl)-2-pyridinyl]oxy}phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4-phenyl-1-piperazinyl)[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]- [ACD/Index Name]
(4-PHENYLPIPERAZINO)(4-((5-(TRIFLUOROMETHYL)-2-PYRIDINYL)OXY)PHENYL)METHANONE
(4-phenylpiperazino)(4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)methanone
1-phenyl-4-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzoyl)piperazine
866154-39-4 [RN]
MFCD05669608 [MDL number]
MS-1517

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

MLS000327799 [DBID]
SMR000180756 [DBID]
ZINC04106479 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 563.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.7±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 456.12
ACD/KOC (pH 5.5): 2782.74
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 457.93
ACD/KOC (pH 7.4): 2793.84
Polar Surface Area: 46 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 327.1±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):  510.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.4608
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -12.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1340
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1824  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1263
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3946
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 16.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  6.93E+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 = 182.0162 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 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    :  2.679E+005
      Log Koc:  5.428 

 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 = 2.593 (BCF = 391.3)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.336E+010  hours   (3.057E+009 days)
    Half-Life from Model Lake : 8.003E+011  hours   (3.335E+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       2.32e-006       1.41         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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