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ChemSpider 2D Image | Fluridone | C19H14F3NO

Fluridone

  • Molecular FormulaC19H14F3NO
  • Average mass329.316 Da
  • Monoisotopic mass329.102753 Da
  • ChemSpider ID39255

More details:

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

1-Methyl-3-phenyl-5-(3-(trifluoromethyl)phenyl)pyridin-4(1H)-one
1-Methyl-3-phenyl-5-(a,a,a-trifluoro-m-tolyl)-4-pyridone
1-Methyl-3-phenyl-5-[3-(trifluormethyl)phenyl]-4(1H)-pyridinon [German] [ACD/IUPAC Name]
1-Methyl-3-phenyl-5-[3-(trifluormethyl)phenyl]pyridin-4(1H)-on
1-Methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]-4(1H)-pyridinone [ACD/IUPAC Name]
1-Méthyl-3-phényl-5-[3-(trifluorométhyl)phényl]-4(1H)-pyridinone [French] [ACD/IUPAC Name]
1-Methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4(1H)-one
261-916-6 [EINECS]
3L0JQA61JX
4(1H)-Pyridinone, 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
More...

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

1547990 [DBID]
45511_RIEDEL [DBID]
BRN 1547990 [DBID]
Caswell No. 130C [DBID]
EL 171 [DBID]
EL-171 [DBID]
EPA Pesticide Chemical Code 112900 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2242 (estimated with error: 89) NIST Spectra mainlib_119027, replib_214073, replib_290280

    • Retention Index (Normal Alkane):

      2903 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 59756604; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2908 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 59756604; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 444.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.6±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 431.97
ACD/KOC (pH 5.5): 2679.45
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 432.03
ACD/KOC (pH 7.4): 2679.80
Polar Surface Area: 20 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 258.5±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) =  4.48
    Log Kow (Exper. database match) =  3.16
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-007  (Modified Grain method)
    MP  (exp database):  155 deg C
    VP  (exp database):  9.75E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 1.88E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.5
       log Kow used: 3.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  12 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78262 mg/L
    Wat Sol (Exper. database match) =  12.00
       Exper. Ref:  SHIU,WY ET AL. (1990); pH 7

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.10E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (exp database)
  Log Kaw used:  -6.480  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0000
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7032  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7929  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0958
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4980
 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):  0.000251 Pa (1.88E-006 mm Hg)
  Log Koa (Koawin est  ): 9.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.00107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.302 
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  0.079 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9644 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.212 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Fraction sorbed to airborne particulates (phi): 0.395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.104E+005
      Log Koc:  5.043 

 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 = 1.733 (BCF = 54.1)
       log Kow used: 3.16 (expkow database)

 Volatilization from Water:
    Henry LC:  8.1E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.312E+005  hours   (5466 days)
    Half-Life from Model Lake : 1.431E+006  hours   (5.963E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.0123          3.24         1000       
   Water     6.89            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.295           3.89e+004    0          
     Persistence Time: 5.5e+003 hr

Click to predict properties on the Chemicalize site


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