ChemSpider 2D Image | fluazolate | C15H12BrClF4N2O2

fluazolate

  • Molecular FormulaC15H12BrClF4N2O2
  • Average mass443.619 Da
  • Monoisotopic mass441.970673 Da
  • ChemSpider ID2340732

More details:

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

174514-07-9 [RN]
1-Methylethyl 5-(4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-2-chloro-4-fluoro-benzoate
5-(4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-2-chloro-4-fluorobenzoic acid isopropyl ester
5-[4-Bromo-1-méthyl-5-(trifluorométhyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoate d'isopropyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-(4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-2-chloro-4-fluoro-, 1-methylethyl ester
Benzoic acid, 5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluoro-, 1-methylethyl ester [ACD/Index Name]
fluazolate
isopropyl 5-(4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-2-chloro-4-fluorobenzoate
Isopropyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoate [ACD/IUPAC Name]
Isopropyl-5-[4-brom-1-methyl-5-(trifluormethyl)-1H-pyrazol-3-yl]-2-chlor-4-fluorbenzoat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MON 48500 [DBID]
JV 485 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 434.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.7±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5739.59
ACD/KOC (pH 5.5): 17068.65
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5739.59
ACD/KOC (pH 7.4): 17068.65
Polar Surface Area: 44 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 36.1±7.0 dyne/cm
Molar Volume: 272.5±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-006  (Modified Grain method)
    MP  (exp database):  80 deg C
    VP  (exp database):  7.07E-08 mm Hg at 20 deg C
    Subcooled liquid VP: 2.47E-007 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):  0.01779
       log Kow used: 5.81 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.053 mg/L (20 deg C)
        Exper. Ref:  WSSA (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18593 mg/L
    Wat Sol (Exper. database match) =  0.05
       Exper. Ref:  WSSA (1998)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 7.79E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.151E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -4.497  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9126
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0965  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0545
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0102
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 10.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  0.00498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5605 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.671E+004
      Log Koc:  4.427 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.831E-002  L/mol-sec
  Kb Half-Life at pH 8:     166.067  days   
  Kb Half-Life at pH 7:       4.547  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.775 (BCF = 5957)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1585  hours   (66.05 days)
    Half-Life from Model Lake : 1.747E+004  hours   (727.9 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0324          6.33         1000       
   Water     1.95            4.32e+003    1000       
   Soil      51.3            8.64e+003    1000       
   Sediment  46.7            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

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