ChemSpider 2D Image | fluquinconazole | C16H8Cl2FN5O

fluquinconazole

  • Molecular FormulaC16H8Cl2FN5O
  • Average mass376.172 Da
  • Monoisotopic mass375.009003 Da
  • ChemSpider ID77933

More details:

Featured data source
The Merck Index Online

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

136426-54-5 [RN]
3-(2,4-Dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(2,4-Dichlorophényl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(2,4-Dichlorophenyl)-6-fluoro-2-(1H-1,2,4-trizol-1-yl)quinazolin-4(3H)-one
3-(2,4-Dichlorphenyl)-6-fluor-2-(1H-1,2,4-triazol-1-yl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(2,4-dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)- [ACD/Index Name]
411-960-9 [EINECS]
Castellan
fluquinconazole [BSI] [ISO]
MFCD01632338
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0AE2N0JNI1 [DBID]
46301_RIEDEL [DBID]
UNII:0AE2N0JNI1 [DBID]
UNII-0AE2N0JNI1 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of quinazolines that is 6-fluoroquinazolin-4-one carrying additional 1,2,4-triazol-1-yl and 2,4-dichlorophenyl substituents at positions 2 and 3 respectively. A fungicide used to control <ital>Ascomycetes</ital>, <ital>Deuteromycetes</ital> and <ital>Basidiomycetes</ital> spp. on cereals, beets and fruit. ChEBI CHEBI:83923
      A member of the class of quinazolines that is 6-fluoroquinazolin-4-one carrying additional 1,2,4-triazol-1-yl and 2,4-dichlorophenyl substituents at positions 2 and 3 respectively. A fungicide used to control Ascomycetes, Deuteromycetes and Basidiomycetes spp. on cereals, beets and fruit. ChEBI CHEBI:83923
  • Gas Chromatography

    • Retention Index (Kovats):

      3038 (estimated with error: 89) NIST Spectra mainlib_320462, replib_378562, replib_320520

    • Retention Index (Normal Alkane):

      2729 (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: 136426545; 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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 623.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.6±34.3 °C
Index of Refraction: 1.741
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.80
ACD/KOC (pH 5.5): 1139.40
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.80
ACD/KOC (pH 7.4): 1139.43
Polar Surface Area: 63 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 60.8±7.0 dyne/cm
Molar Volume: 230.6±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) =  3.73
    Log Kow (Exper. database match) =  3.24
       Exper. Ref:  Tomlin,C (1997) pH5.6

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-010  (Modified Grain method)
    MP  (exp database):  192 deg C
    VP  (exp database):  4.80E-11 mm Hg at 20 deg C
    Subcooled liquid VP: 2.15E-009 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):  7.343
       log Kow used: 3.24 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 6.6

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.37 mg/L
    Wat Sol (Exper. database match) =  1.00
       Exper. Ref:  TOMLIN,C (1997); pH 6.6

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-013  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.06E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (exp database)
  Log Kaw used:  -9.075  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3962
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4935  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1849
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2998
 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):  2.87E-007 Pa (2.15E-009 mm Hg)
  Log Koa (Koawin est  ): 12.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  0.507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2878 E-12 cm3/molecule-sec
      Half-Life =     4.675 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.414E+004
      Log Koc:  4.925 

 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 = 1.795 (BCF = 62.34)
       log Kow used: 3.24 (expkow database)

 Volatilization from Water:
    Henry LC:  2.06E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 5.512E+007  hours   (2.297E+006 days)
    Half-Life from Model Lake : 6.014E+008  hours   (2.506E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.00181         112          1000       
   Water     5.62            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.298           3.89e+004    0          
     Persistence Time: 7.09e+003 hr

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