Enilconazole C14H14Cl2N2O structure

Flashcard maker : Lily Taylor

Molecular Formula C14H14Cl2N2O
Average mass 297.180 Da
Density 1.2±0.1 g/cm3
Boiling Point 448.5±45.0 °C at 760 mmHg
Flash Point 225.1±28.7 °C
Molar Refractivity 79.4±0.5 cm3
Polarizability 31.5±0.5 10-24cm3
Surface Tension 40.8±7.0 dyne/cm
Molar Volume 240.7±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      50 °C LKT Labs
      [I5072]
      52.7 °C Jean-Claude Bradley Open Melting Point Dataset 22566
      52.7 °C LabNetwork LN00224565
      52.7 °C FooDB FDB008467
    • Experimental Boiling Point:

      319-347 °C LKT Labs
      [I5072]
      340 °C LabNetwork LN00224565
    • Experimental Solubility:

      0.18 g/L in H2O MedChem Express HY-B1134
      1400 mg/L H2O LKT Labs
      [I5072]
  • Miscellaneous
    • Safety:

      20/22-41-50/53 LKT Labs
      [I5072]
      H332, H302, H318, H400, H411 LKT Labs
      [I5072]
      Xn, Xi, N LKT Labs
      [I5072]
    • Target Organs:

      Antifungal TargetMol T1113
    • Bio Activity:

      Antifungal MedChem Express HY-B1134
      Anti-infection MedChem Express HY-B1134
      Anti-infection; MedChem Express HY-B1134
      Enilconazole is a fungicide, widely used in agriculture, particularly in the growing of citrus fruits, also used in veterinary medicine as a topical antimycotic. MedChem Express , HY-B1134
      Enilconazole is a fungicide, widely used in agriculture, particularly in the growing of citrus fruits, also used in veterinary medicine as a topical antimycotic.; MedChem Express HY-B1134
      Microbiology & Virology TargetMol T1113
      Others TargetMol T1113
  • Gas Chromatography
    • Retention Index (Kovats):

      2147 (estimated with error: 89) NIST Spectra mainlib_245232, replib_248199, replib_312960
      2138 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 35554440; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2128 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 35554440; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2171 (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: 35554440; 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
      2149.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 35554440; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      2156.2 (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: 35554440; 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
      2179.2 (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 C (1.13 min) ^ 30 C/min -> 150 C ^ 3 C/min -> 205 C ^ 10 C/min -> 250 C (20 min); CAS no: 35554440; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cook, J.; Engel, M.; Wylie, P.; Quimby, B., Multiresidue screening of pesticides in foods using retention time locking, GC-AED, database search, and GC/MS identification, J. AOAC Int., 82(2), 1999, 313-326.) NIST Spectra nist ri
      2150.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -> 150 0C (2 min) ^ 10 0C/min -> 280 0C (20 min); CAS no: 35554440; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86.) NIST Spectra nist ri
      2161.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 35554440; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri
    • Retention Index (Linear):

      2156 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 35554440; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      2165 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 35554440; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 448.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 225.1±28.7 °C
Index of Refraction: 1.573
Molar Refractivity: 79.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 38.86
ACD/KOC (pH 5.5): 212.29
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 554.88
ACD/KOC (pH 7.4): 3031.22
Polar Surface Area: 27 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 240.7±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) = 4.10
 Log Kow (Exper. database match) = 3.82
 Exper. Ref: Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 407.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 151.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.64E-005 (Modified Grain method)
 MP (exp database): 52.7 deg C
 BP (exp database): 347 deg C
 VP (exp database): 1.19E-06 mm Hg at 20 deg C
 Subcooled liquid VP: 2.24E-006 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): 6.97
 log Kow used: 3.82 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 180 mg/L (20 deg C)
 Exper. Ref: TOMLIN,C (1994) pH 7.6

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.8433 mg/L
 Wat Sol (Exper. database match) = 180.00
 Exper. Ref: TOMLIN,C (1994) pH 7.6

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ethers
 Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.25E-008 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.59E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.847E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.82 (exp database)
 Log Kaw used: -6.975 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.795
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1061
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1206 (months )
 Biowin4 (Primary Survey Model) : 3.0785 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0012
 Biowin6 (MITI Non-Linear Model): 0.0093
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9338
 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): 0.000299 Pa (2.24E-006 mm Hg)
 Log Koa (Koawin est ): 10.795
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.01 
 Octanol/air (Koa) model: 0.0153 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.266 
 Mackay model : 0.446 
 Octanol/air (Koa) model: 0.551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 84.8632 E-12 cm3/molecule-sec
 Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.512 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1938
 Log Koc: 3.287 

 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 = 2.241 (BCF = 174.3)
 log Kow used: 3.82 (expkow database)

 Volatilization from Water:
 Henry LC: 2.59E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3.897E+005 hours (1.624E+004 days)
 Half-Life from Model Lake : 4.251E+006 hours (1.771E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 22.57 percent
 Total biodegradation: 0.26 percent
 Total sludge adsorption: 22.31 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 0.0105 2.67 1000 
 Water 9.43 1.44e+003 1000 
 Soil 88.7 2.88e+003 1000 
 Sediment 1.81 1.3e+004 0 
 Persistence Time: 2.61e+003 hr




 

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