ChemSpider 2D Image | difenoconazole | C19H17Cl2N3O3

difenoconazole

  • Molecular FormulaC19H17Cl2N3O3
  • Average mass406.263 Da
  • Monoisotopic mass405.064697 Da
  • ChemSpider ID77730

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

1-((2-[2-Chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazole
1-({2-[2-Chlor-4-(4-chlorphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1-({2-[2-Chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole [ACD/IUPAC Name]
1-({2-[2-Chloro-4-(4-chlorophénoxy)phényl]-4-méthyl-1,3-dioxolan-2-yl}méthyl)-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1-[2-[4-(4-Chlorophenoxy)-2-chlorophenyl]-4-methyl-1,3-dioxolan-2-ylmethyl]-1H-1,2,4-triazole
119446-68-3 [RN]
1H-1,2,4-Triazole, 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]- [ACD/Index Name]
cis-trans-3-Chloro-4-[4-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]phenyl 4-chlorophenyl ether
difenoconazole [BSI] [ISO]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36531_RIEDEL [DBID]
CGA 169374 [DBID]
  • 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]
    • Chemical Class:

      A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2-chloro-4-(4-chlorophenoxy)phenyl and 1,2,4-triazol-1-ylmethyl groups. A broad spectrum fungicide with novel br oad-range activity used as a spray or seed treatment. It is moderately toxic to humans, mammals, birds and most aquatic organisms. ChEBI CHEBI:81760
  • 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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