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ChemSpider 2D Image | [5-(6-{4-[2-(Trifluoromethyl)phenoxy]-1-piperidinyl}-3-pyridazinyl)-1,3,4-oxadiazol-2-yl]methanol | C19H18F3N5O3

[5-(6-{4-[2-(Trifluoromethyl)phenoxy]-1-piperidinyl}-3-pyridazinyl)-1,3,4-oxadiazol-2-yl]methanol

  • Molecular FormulaC19H18F3N5O3
  • Average mass421.373 Da
  • Monoisotopic mass421.136169 Da
  • ChemSpider ID13170808

More details:

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

[5-(6-{4-[2-(Trifluormethyl)phenoxy]-1-piperidinyl}-3-pyridazinyl)-1,3,4-oxadiazol-2-yl]methanol [German] [ACD/IUPAC Name]
[5-(6-{4-[2-(Trifluoromethyl)phenoxy]-1-piperidinyl}-3-pyridazinyl)-1,3,4-oxadiazol-2-yl]methanol [ACD/IUPAC Name]
[5-(6-{4-[2-(Trifluorométhyl)phénoxy]-1-pipéridinyl}-3-pyridazinyl)-1,3,4-oxadiazol-2-yl]méthanol [French] [ACD/IUPAC Name]
1,3,4-Oxadiazole-2-methanol, 5-[6-[4-[2-(trifluoromethyl)phenoxy]-1-piperidinyl]-3-pyridazinyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 639.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 340.3±34.3 °C
Index of Refraction: 1.569
Molar Refractivity: 98.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.56
ACD/KOC (pH 5.5): 363.90
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.56
ACD/KOC (pH 7.4): 364.02
Polar Surface Area: 97 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 299.5±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-015  (Modified Grain method)
    Subcooled liquid VP: 5.24E-013 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):  26.86
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3200.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.757E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -15.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1119
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6021  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1328
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9485
 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):  6.99E-011 Pa (5.24E-013 mm Hg)
  Log Koa (Koawin est  ): 18.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+004 
       Octanol/air (Koa) model:  3.67E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1792 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1519
      Log Koc:  3.181 

 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 = 0.385 (BCF = 2.425)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.13E+014  hours   (1.721E+013 days)
    Half-Life from Model Lake : 4.506E+015  hours   (1.877E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       3.01e-005       3.88         1000       
   Water     17.1            4.32e+003    1000       
   Soil      82.8            8.64e+003    1000       
   Sediment  0.0986          3.89e+004    0          
     Persistence Time: 3.78e+003 hr

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