ChemSpider 2D Image | 5-Isopropyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2(3H)-one | C11H10F3N3O2

5-Isopropyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2(3H)-one

  • Molecular FormulaC11H10F3N3O2
  • Average mass273.211 Da
  • Monoisotopic mass273.072510 Da
  • ChemSpider ID2009268

More details:

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

1,3,4-Oxadiazol-2(3H)-one, 5-(1-methylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]- [ACD/Index Name]
5-Isopropyl-3-[4-(trifluormethyl)-2-pyridinyl]-1,3,4-oxadiazol-2(3H)-on [German] [ACD/IUPAC Name]
5-Isopropyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2(3H)-one [ACD/IUPAC Name]
5-Isopropyl-3-[4-(trifluorométhyl)-2-pyridinyl]-1,3,4-oxadiazol-2(3H)-one [French] [ACD/IUPAC Name]
5-(1-METHYLETHYL)-3-[4-(TRIFLUOROMETHYL)-2-PYRIDINYL]-1,3,4-OXADIAZOL-2(3H)-ONE

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

ZINC00078079 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 319.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 146.8±30.7 °C
Index of Refraction: 1.550
Molar Refractivity: 60.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.45
ACD/KOC (pH 5.5): 343.08
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.45
ACD/KOC (pH 7.4): 343.09
Polar Surface Area: 55 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 189.1±7.0 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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-006  (Modified Grain method)
    Subcooled liquid VP: 9.58E-005 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):  456.8
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.114E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -6.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0575
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8683  (months      )
   Biowin4 (Primary Survey Model) :   3.1604  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1072
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8659
 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):  0.0128 Pa (9.58E-005 mm Hg)
  Log Koa (Koawin est  ): 8.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  8.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00841 
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0773 E-12 cm3/molecule-sec
      Half-Life =     3.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3116
      Log Koc:  3.494 

 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 = 0.728 (BCF = 5.345)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.008E+005  hours   (8366 days)
    Half-Life from Model Lake :  2.19E+006  hours   (9.127E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0373          83.4         1000       
   Water     26.7            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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