ChemSpider 2D Image | OS9546500 | C21H16ClFN4O5

OS9546500

  • Molecular FormulaC21H16ClFN4O5
  • Average mass458.827 Da
  • Monoisotopic mass458.079315 Da
  • ChemSpider ID9223963
  • Double-bond stereo - Double-bond stereo


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(E)-(2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methanone O-methyloxime
(E)-(2-{[6-(2-Chlorphenoxy)-5-fluorpyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methanonO-methyloxim
(E)-{2-[6-(2-Chlorophenoxy)-5-fluoropyrimidin-4-yloxy]phenyl}(5,6-dihydro-1,4,2-dioxazin-3-yl)methanone O-methyloxime
(E)-1-(2-{[6-(2-Chlorophenoxy)-5-fluoro-4-pyrimidinyl]oxy}phenyl)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine [ACD/IUPAC Name]
(E)-1-(2-{[6-(2-Chlorophénoxy)-5-fluoro-4-pyrimidinyl]oxy}phényl)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-méthoxyméthanimine [French] [ACD/IUPAC Name]
(E)-1-(2-{[6-(2-Chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
(E)-1-(2-{[6-(2-Chlorphenoxy)-5-fluor-4-pyrimidinyl]oxy}phenyl)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimin [German] [ACD/IUPAC Name]
361377-29-9 [RN]
fluoxastrobin
Methanone, [2-[[6-(2-chlorophenoxy)-5-fluoro-4-pyrimidinyl]oxy]phenyl](5,6-dihydro-1,4,2-dioxazin-3-yl)-, O-methyloxime, (E)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

XQ43WY091Y [DBID]
UNII:XQ43WY091Y [DBID]
UNII-XQ43WY091Y [DBID]
  • Miscellaneous
    • Chemical Class:

      An oxime <element>O</element>-ether that is the <element>O</element>-methyl oxime of (2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methanone. A fungicide used for disease control of potatoes and a wide range of vegetables. ChEBI CHEBI:83253

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

Density: 1.4±0.1 g/cm3
Boiling Point: 497.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 254.6±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 112.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1062.57
ACD/KOC (pH 5.5): 5103.49
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1062.57
ACD/KOC (pH 7.4): 5103.49
Polar Surface Area: 97 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 318.9±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-012  (Modified Grain method)
    Subcooled liquid VP: 1.73E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  25.44
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.266E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -10.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1995
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4554  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1881  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1251
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3886
 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):  2.31E-007 Pa (1.73E-009 mm Hg)
  Log Koa (Koawin est  ): 12.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13 
       Octanol/air (Koa) model:  2.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0240 E-12 cm3/molecule-sec
      Half-Life =     0.821 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.855 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    :  2.75E+005
      Log Koc:  5.439 

 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 = 0.843 (BCF = 6.972)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.463E+009  hours   (1.86E+008 days)
    Half-Life from Model Lake : 4.869E+010  hours   (2.029E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.00101         19.7         1000       
   Water     23.4            4.32e+003    1000       
   Soil      76.5            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 3e+003 hr




                    

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