ChemSpider 2D Image | flutriafol | C16H13F2N3O

flutriafol

  • Molecular FormulaC16H13F2N3O
  • Average mass301.291 Da
  • Monoisotopic mass301.102661 Da
  • ChemSpider ID82827

More details:



Featured data source



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

1-(2-Fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol [ACD/IUPAC Name]
1-(2-Fluorophényl)-1-(4-fluorophényl)-2-(1H-1,2,4-triazol-1-yl)éthanol [French] [ACD/IUPAC Name]
1-(2-Fluorphenyl)-1-(4-fluorphenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole-1-ethanol, α-(2-fluorophenyl)-α-(4-fluorophenyl)- [ACD/Index Name]
76674-21-0 [RN]
8155287
83P8CT2Z3H
87676-93-5 [RN]
flutriafol [BSI] [ISO]
More...

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

34344_RIEDEL [DBID]
4W0XEF5702 [DBID]
PP 450 [DBID]
R 152450 [DBID]
SYO85A897P [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1140 mg kg-1, ORL-MUS LD50 179 mg kg-1, SKN-RAT LD50 > 1000 mg kg-1, ORL-RBT LD50 200 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, adequate ventilation. Use gloves ifskin contact is likely. OU Chemical Safety Data (No longer updated) More details
      Xn Abblis Chemicals AB1004841
    • Chemical Class:

      A tertiary alcohol that is ethanol in which one of the hydrogens at position 1 is replaced by an <ital>p</ital>-fluorophenyl group, the other hydrogen at position 1 is replaced by a <ital>p</ital>-flu orophenyl group, and one of the hydrogens at position 2 is replaced by a 1<element>H</element>-1,2,4-triazol-1-yl group. ChEBI CHEBI:83707
  • Gas Chromatography
    • Retention Index (Kovats):

      2240 (estimated with error: 89) NIST Spectra mainlib_320504, replib_320560, replib_366462, replib_378564
    • Retention Index (Normal Alkane):

      2152 (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: 76674210; 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
      2157 (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: 76674210; 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
      2136 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 76674210; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2168 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 76674210; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Patsias, J.; Papadopoulou-Mourkidou, E., Rapid method for the analysis of a variety of chemical classes of pesticides in surface and ground waters by off-line solid phase extraction and gas chromatography-ion trap mass spectrometry, J. Chromatogr. A, 740, 1996, 83-98.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 506.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 260.1±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 79.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.06
ACD/KOC (pH 5.5): 378.19
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.15
ACD/KOC (pH 7.4): 379.44
Polar Surface Area: 51 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 233.3±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) =  2.52
    Log Kow (Exper. database match) =  2.29
       Exper. Ref:  Patil,SG et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-008  (Modified Grain method)
    MP  (exp database):  130 deg C
    VP  (exp database):  5.33E-11 mm Hg at 20 deg C
    Subcooled liquid VP: 5.82E-010 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  133.6
       log Kow used: 2.29 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  130 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994) @ pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  877.36 mg/L
    Wat Sol (Exper. database match) =  130.00
       Exper. Ref:  TOMLIN,C (1994) @ pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.63E-13  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.024E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (exp database)
  Log Kaw used:  -11.176  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  13.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1998
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5073  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0497
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4265
 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):  7.76E-008 Pa (5.82E-010 mm Hg)
  Log Koa (Koawin est  ): 13.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.7 
       Octanol/air (Koa) model:  7.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6494 E-12 cm3/molecule-sec
      Half-Life =     1.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.454E+004
      Log Koc:  4.737 

 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 = 1.063 (BCF = 11.57)
       log Kow used: 2.29 (expkow database)

 Volatilization from Water:
    Henry LC:  1.63E-013 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 6.235E+009  hours   (2.598E+008 days)
    Half-Life from Model Lake : 6.802E+010  hours   (2.834E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       1.62e-006       26.6         1000       
   Water     16.2            4.32e+003    1000       
   Soil      83.7            8.64e+003    1000       
   Sediment  0.0999          3.89e+004    0          
     Persistence Time: 3.92e+003 hr




                    

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