difenoconazole C19H17Cl2N3O3 structure

C19H17Cl2N3O3 structure
Molecular Formula C19H17Cl2N3O3
Average mass 406.263 Da
Density 1.4±0.1 g/cm3
Boiling Point 547.0±60.0 °C at 760 mmHg
Flash Point 284.6±32.9 °C
Molar Refractivity 103.7±0.5 cm3
Polarizability 41.1±0.5 10-24cm3
Surface Tension 50.4±7.0 dyne/cm
Molar Volume 287.1±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      H302, H318, H317 LKT Labs
      [D3320]
      IRRITANT Matrix Scientific 092964
      R22;R41;R43 LKT Labs
      [D3320]
      Xn, Xi LKT Labs
      [D3320]
  • Gas Chromatography
    • Retention Index (Kovats):

      3102 (estimated with error: 89) NIST Spectra mainlib_290482, replib_318736
    • Retention Index (Normal Alkane):

      3136.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 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: 119446683; 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
    • Retention Index (Linear):

      3136 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 30 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 60 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 119446683; Active phase: HP-5MS; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Garland, S.M.; Menary, R.C.; Davies, N.W.; Oliver, G.S., Practical approaches to the analyses for pesticide residues in essential oils, A report for the Rural Industries Research and Development Corporation, RIRDC Publication No. 04/109, Rural Industries Research and Development Corporation, Barton, ACT, 2004., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 30 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 60 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 119446683; Active phase: HP-5MS; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Menary, R.C.; Garland, S.M., Determination of pesticide minimum residue limits in essential oils. Report No. 3, RIRDC Publication No 04/023, RIRDC Project No UT-23A, Rural Industries Research and Development Corporation, University of Tasmania, Australia, 2004, 50.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 547.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.6±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 103.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 647.79
ACD/KOC (pH 5.5): 3575.72
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 651.24
ACD/KOC (pH 7.4): 3594.76
Polar Surface Area: 58 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 287.1±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) = 5.20
 Log Kow (Exper. database match) = 4.30
 Exper. Ref: BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 487.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 206.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.82E-008 (Modified Grain method)
 MP (exp database): 76 deg C
 VP (exp database): 2.50E-10 mm Hg at 25 deg C
 Subcooled liquid VP: 7.99E-010 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): 0.5956
 log Kow used: 4.30 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 15 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.2353 mg/L
 Wat Sol (Exper. database match) = 15.00
 Exper. Ref: TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.69E-011 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 8.91E-12 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.633E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.30 (exp database)
 Log Kaw used: -9.439 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 13.739
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.5574
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6006 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.8351 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0624
 Biowin6 (MITI Non-Linear Model): 0.0015
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.6322
 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): 1.07E-007 Pa (7.99E-010 mm Hg)
 Log Koa (Koawin est ): 13.739
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 28.2 
 Octanol/air (Koa) model: 13.5 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.5709 E-12 cm3/molecule-sec
 Half-Life = 0.496 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.950 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 : 2.423E+004
 Log Koc: 4.384 

 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 = 2.611 (BCF = 408.3)
 log Kow used: 4.30 (expkow database)

 Volatilization from Water:
 Henry LC: 8.91E-012 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.324E+008 hours (5.519E+006 days)
 Half-Life from Model Lake : 1.445E+009 hours (6.02E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 45.27 percent
 Total biodegradation: 0.44 percent
 Total sludge adsorption: 44.83 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 2.59e-005 11.9 1000 
 Water 3.77 4.32e+003 1000 
 Soil 92.7 8.64e+003 1000 
 Sediment 3.51 3.89e+004 0 
 Persistence Time: 8.37e+003 hr




 

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