ChemSpider 2D Image | fluxapyroxad | C18H12F5N3O

fluxapyroxad

  • Molecular FormulaC18H12F5N3O
  • Average mass381.299 Da
  • Monoisotopic mass381.090057 Da
  • ChemSpider ID17253690

More details:

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

15702063 [Beilstein]
1H-Pyrazole-4-carboxamide, 3-(difluoromethyl)-1-methyl-N-(3',4',5'-trifluoro[1,1'-biphenyl]-2-yl)- [ACD/Index Name]
3-(Difluormethyl)-1-methyl-N-(3',4',5'-trifluor-2-biphenylyl)-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
3-(Difluoromethyl)-1-methyl-N-(3',4',5'-trifluoro[1,1'-biphenyl]-2-yl)-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
3-(Difluoromethyl)-1-methyl-N-(3',4',5'-trifluoro-2-biphenylyl)-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
3-(Difluorométhyl)-1-méthyl-N-(3',4',5'-trifluoro-2-biphénylyl)-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
3-(Difluoromethyl)-1-methyl-N-(3',4',5'-trifluorobiphenyl-2-yl)-1H-pyrazole-4-carboxamide
907204-31-3 [RN]
fluxapyroxad [BSI] [ISO]
fluxapyroxade [French] [ISO]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 24891849 [DBID]
  • Miscellaneous

    • Chemical Class:

      An aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 3',4',5'-trifluorobiphenyl-2-amine. Used to cont rol a number of cereal fungal pathogens including those belonging to the <ital>Ascomycetes</ital>, <ital>Basidiomycetes</ital> and <ital>Zygomycetes</ital> families. ChEBI CHEBI:83113
      An aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 3',4',5'-trifluorobiphenyl-2-amine. Used to cont rol a number of cereal fungal pathogens including those belonging to the Ascomycetes, Basidiomycetes and Zygomycetes families. ChEBI CHEBI:83113

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

Density: 1.4±0.1 g/cm3
Boiling Point: 428.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 212.9±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.71
ACD/KOC (pH 5.5): 1907.61
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 268.70
ACD/KOC (pH 7.4): 1907.53
Polar Surface Area: 47 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 267.9±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-010  (Modified Grain method)
    Subcooled liquid VP: 7.23E-008 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):  4.347
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -9.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6538
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0815  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1605
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4463
 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):  9.64E-006 Pa (7.23E-008 mm Hg)
  Log Koa (Koawin est  ): 12.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  1.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4127 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.974E+004
      Log Koc:  4.473 

 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 = 1.972 (BCF = 93.7)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.201E+008  hours   (5.004E+006 days)
    Half-Life from Model Lake :  1.31E+009  hours   (5.459E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.000302        16.7         1000       
   Water     4.89            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.489           3.89e+004    0          
     Persistence Time: 7.52e+003 hr

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