ChemSpider 2D Image | 2-[5-(2-Furyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-6-phenyl-4-(trifluoromethyl)pyridine | C20H11F6N3O

2-[5-(2-Furyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-6-phenyl-4-(trifluoromethyl)pyridine

  • Molecular FormulaC20H11F6N3O
  • Average mass423.311 Da
  • Monoisotopic mass423.080627 Da
  • ChemSpider ID10559949

More details:

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

2-[5-(2-Furyl)-3-(trifluormethyl)-1H-pyrazol-1-yl]-6-phenyl-4-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
2-[5-(2-Furyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-6-phenyl-4-(trifluoromethyl)pyridine [ACD/IUPAC Name]
2-[5-(2-Furyl)-3-(trifluorométhyl)-1H-pyrazol-1-yl]-6-phényl-4-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-[5-(2-furanyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-6-phenyl-4-(trifluoromethyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 501.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 257.2±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 96.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.22
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6134.75
ACD/KOC (pH 5.5): 17901.80
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6134.75
ACD/KOC (pH 7.4): 17901.80
Polar Surface Area: 44 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 37.6±7.0 dyne/cm
Molar Volume: 295.1±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-009  (Modified Grain method)
    Subcooled liquid VP: 2.41E-007 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):  0.04786
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.585E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -9.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5213
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0456  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6743  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3861
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6456
 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):  3.21E-005 Pa (2.41E-007 mm Hg)
  Log Koa (Koawin est  ): 14.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0934 
       Octanol/air (Koa) model:  222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.3788 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.477E+007
      Log Koc:  7.169 

 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 = 3.503 (BCF = 3181)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.542E+008  hours   (6.427E+006 days)
    Half-Life from Model Lake : 1.683E+009  hours   (7.011E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       5.58e-005       3.08         1000       
   Water     2.05            4.32e+003    1000       
   Soil      71.8            8.64e+003    1000       
   Sediment  26.1            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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