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triflumizole

Molecular FormulaC₁₅H₁₅ClF₃N₃O
Average mass345.747 Da
Monoisotopic mass345.085571 Da
ChemSpider ID82801

- Double-bond stereo

More details:

Names and Synonyms
Database ID(s)

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

triflumizole [BSI] [ISO]

(1E)-N-[4-Chlor-2-(trifluormethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethanimin [German] [ACD/IUPAC Name]

(1E)-N-[4-Chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethanimine [ACD/IUPAC Name]

(1E)-N-[4-Chloro-2-(trifluorométhyl)phényl]-1-(1H-imidazol-1-yl)-2-propoxyéthanimine [French] [ACD/IUPAC Name]

(E)-1-[1-[[4-Chloro-2-(trifluoromethyl)phenyl]imino]-2-propoxyethyl]-1H-imidazole

(E)-4-Chloro-α,α,α-trifluoro-N-(1-imidazol-1-yl-2-propoxyethylidene)-o-toluidine

1-{1-{[4-Chloro-2-(trifluoromethyl)phenyl]imino}-2-propoxyethyl}-1H-imidazole

4-Chloro-N-[(1E)-1-(1H-imidazol-1-yl)-2-propoxyethylidene]-2-(trifluoromethyl)benzenamine [ACD/IUPAC Name]

7J6Y4H9MV5

99387-89-0 [RN]

More...

Benzenamine, 4-chloro-N-[(1E)-1-(1H-imidazol-1-yl)-2-propoxyethylidene]-2-(trifluoromethyl)- [ACD/Index Name]

MFCD13152032

NI4490000

T5N CNJ AY1O3&UNR DG BXFFF &&E Form [WLN]

(1E)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine

(1E)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(imidazol-1-yl)-2-propoxyethanimine

(E)-4-chloro-α-,α-,α--trifluoro-N-(1-imidazol-1-yl-2-propoxyethylidene)-o-toluidine, 1-[(1E)-1-[[4-chloro-2-(trifluoromethyl)phenyl]imino]-2-propoxyethyl]-1H-imidazole

(E)-N-(1-(1H-imidazol-1-yl)-2-propoxyethylidene)-4-chloro-2-(trifluoromethyl)aniline

(E)-N-(1-imidazol-1-yl-2-propoxyethylidene)-4-chloro-2-trifluoro-o-toluidine

(E)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine

(E)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxy-ethanimine

[4-chloro-2-(trifluoromethyl)phenyl]-(1-imidazol-1-yl-2-propoxy-ethylidene)amine

[N(E)]-4-chloro-N-[1-(1H-imidazol-1-yl)-2-propoxyethylidene]-2-(trifluoromethyl)benzenamine

1-[(1E)-1-[[4-chloro-2-(trifluoromethyl)phenyl]imino]-2-propoxyethyl]-1H-imidazole

149465-52-1 [RN]

4-Chloro-N-[(E)-1-(1H-imidazol-1-yl)-2-propoxyethylidene]-2-(trifluoromethyl)aniline

6-Hydroxynicotinonitrile [ACD/IUPAC Name]

6-Hydroxy-nicotinonitrile

C18493

CAS-68694-11-1

Condor

Condor; Procure; Terraguard

https://www.ebi.ac.uk/chembl/compound_reportcard/CHEMBL463781/

N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1-imidazolyl)-2-propoxyethanimine

N-[4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL]-1-(IMIDAZOL-1-YL)-2-PROPOXYETHANIMINE

N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine

N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxy-ethanimine

NCGC00163901-01

Procure

Terraguard

Triflumizole [BSI:ISO]

Triflumizole 10 ?g/mL in Isooctane

Triflumizole 10 µg/mL in Isooctane

Trifmine

Trifumine

UNII:7J6Y4H9MV5

UNII-7J6Y4H9MV5

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

NF 114 [DBID] [NF]

68694-11-1; 99387-89-0 [DBID]

NF-114 [DBID] [NF]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  63.5 °C Jean-Claude Bradley Open Melting Point Dataset 24392

Miscellaneous

Toxicity:

Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Synthetic Compound; Fungicide Toxin, Toxin-Target Database T3D4547

Chemical Class:

Gas Chromatography

Retention Index (Kovats):

2182 (estimated with error: 89) NIST Spectra mainlib_292138, replib_366557, replib_378684, replib_290374, replib_320572, replib_320516

Retention Index (Normal Alkane):

2057 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 68694111; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

2093.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 68694111; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri

2067 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70 C (3.5 min) ^ 50 C/min -> 150 C ^ 5 C/min -> 180 C (5 min) ^ 4 C/min -> 205 C (5 min) ^ 4 C/min -> 300 C (5 min); CAS no: 68694111; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Martinez Vidal, J.L.; Arrebola, F.J.; Mateu-Sanchez, M., Application of gas chromatography-tandem mass spectrometry to the analysis of pesticides in fruits and vegetables, J. Chromatogr. A, 959, 2002, 203-213.) NIST Spectra nist ri

2981 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 68694111; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) 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:	421.2±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	67.5±3.0 kJ/mol
Flash Point:	208.6±31.5 °C
Index of Refraction:	1.533
Molar Refractivity:	82.6±0.5 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	4.66
ACD/LogD (pH 5.5):	4.53
ACD/BCF (pH 5.5):	1616.89
ACD/KOC (pH 5.5):	6888.49
ACD/LogD (pH 7.4):	4.53
ACD/BCF (pH 7.4):	1620.09
ACD/KOC (pH 7.4):	6902.12
Polar Surface Area:	39 Å²
Polarizability:	32.7±0.5 10^-24cm³
Surface Tension:	36.3±7.0 dyne/cm
Molar Volume:	266.3±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) =  1.50
    Log Kow (Exper. database match) =  1.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-006  (Modified Grain method)
    MP  (exp database):  63.5 deg C
    VP  (exp database):  1.40E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 3.36E-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):  418.9
       log Kow used: 1.40 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.25e+004 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7281 mg/L
    Wat Sol (Exper. database match) =  12500.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.13E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.868E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (exp database)
  Log Kaw used:  -8.678  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4673
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7069  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8994  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0587
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3976
 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):  0.000448 Pa (3.36E-006 mm Hg)
  Log Koa (Koawin est  ): 10.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0067 
       Octanol/air (Koa) model:  0.00294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  0.19 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6796 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.575E+004
      Log Koc:  4.197 

 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 = 0.378 (BCF = 2.388)
       log Kow used: 1.40 (expkow database)

 Volatilization from Water:
    Henry LC:  5.13E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.122E+007  hours   (8.842E+005 days)
    Half-Life from Model Lake : 2.315E+008  hours   (9.646E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000367        4.78         1000       
   Water     39.8            4.32e+003    1000       
   Soil      60.1            8.64e+003    1000       
   Sediment  0.0987          3.89e+004    0          
     Persistence Time: 1.96e+003 hr

Click to predict properties on the Chemicalize site

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triflumizole

More details:

Experimental Melting Point:

Toxicity:

Chemical Class:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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