ChemSpider 2D Image | XZ4803020 | C22H16F3N3

XZ4803020

  • Molecular FormulaC22H16F3N3
  • Average mass379.378 Da
  • Monoisotopic mass379.129639 Da
  • ChemSpider ID82710

More details:

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

1-{Diphenyl[3-(trifluormethyl)phenyl]methyl}-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1-{Diphenyl[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazole [ACD/IUPAC Name]
1-{Diphényl[3-(trifluorométhyl)phényl]méthyl}-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole, 1-[diphenyl[3-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
250-534-5 [EINECS]
31251-03-3 [RN]
fluotrimazol
Fluotrimazole
MFCD00078697
XZ4803020
More...

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

8395848 [DBID]
RUP22XKV3T [DBID]
45507_RIEDEL [DBID]
B 6660 [DBID]
NSC 303302 [DBID]
NSC303302 [DBID]
UNII:RUP22XKV3T [DBID]
UNII-RUP22XKV3T [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2635 (estimated with error: 89) NIST Spectra mainlib_320535, replib_320478

    • Retention Index (Normal Alkane):

      2418.3 (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: 31251033; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 485.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.5±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4608.90
ACD/KOC (pH 5.5): 14585.82
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4611.29
ACD/KOC (pH 7.4): 14593.38
Polar Surface Area: 31 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 312.2±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-008  (Modified Grain method)
    MP  (exp database):  132 deg C
    Subcooled liquid VP: 6.94E-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):  0.04935
       log Kow used: 5.76 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0015 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059042 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.938E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -5.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1188
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6797  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8823  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1653
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5887
 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):  9.25E-005 Pa (6.94E-007 mm Hg)
  Log Koa (Koawin est  ): 10.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0324 
       Octanol/air (Koa) model:  0.0232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.539 
       Mackay model           :  0.722 
       Octanol/air (Koa) model:  0.65 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3416 E-12 cm3/molecule-sec
      Half-Life =     1.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.631 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.536E+007
      Log Koc:  7.815 

 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 = 3.736 (BCF = 5445)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7656  hours   (319 days)
    Half-Life from Model Lake : 8.368E+004  hours   (3487 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.0616          27.5         1000       
   Water     1.82            4.32e+003    1000       
   Soil      57.9            8.64e+003    1000       
   Sediment  40.2            3.89e+004    0          
     Persistence Time: 9.57e+003 hr

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