ChemSpider 2D Image | {3-[3-(4-Bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}[3-(trifluoromethyl)phenyl]methanone | C21H17BrF3N3O2

{3-[3-(4-Bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

  • Molecular FormulaC21H17BrF3N3O2
  • Average mass480.278 Da
  • Monoisotopic mass479.045624 Da
  • ChemSpider ID2815777

More details:

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

{3-[3-(4-Bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}[3-(trifluoromethyl)phenyl]methanone [ACD/IUPAC Name]
{3-[3-(4-Bromophényl)-1,2,4-oxadiazol-5-yl]-1-pipéridinyl}[3-(trifluorométhyl)phényl]méthanone [French] [ACD/IUPAC Name]
{3-[3-(4-Bromphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}[3-(trifluormethyl)phenyl]methanon [German] [ACD/IUPAC Name]
Methanone, [3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl][3-(trifluoromethyl)phenyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 574.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.3±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3665.17
ACD/KOC (pH 5.5): 12381.49
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3665.17
ACD/KOC (pH 7.4): 12381.49
Polar Surface Area: 59 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 322.9±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-011  (Modified Grain method)
    Subcooled liquid VP: 7.08E-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):  0.0448
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.505E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -10.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1530
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3598  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8638  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2363
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0567
 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):  9.44E-007 Pa (7.08E-009 mm Hg)
  Log Koa (Koawin est  ): 15.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18 
       Octanol/air (Koa) model:  685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5096 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.578E+005
      Log Koc:  5.818 

 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 = 3.204 (BCF = 1599)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+009  hours   (5.191E+007 days)
    Half-Life from Model Lake : 1.359E+010  hours   (5.662E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.000269        12.5         1000       
   Water     2.79            4.32e+003    1000       
   Soil      81.4            8.64e+003    1000       
   Sediment  15.8            3.89e+004    0          
     Persistence Time: 9.64e+003 hr

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