ChemSpider 2D Image | fluzinamide | C12H13F3N2O2

fluzinamide

  • Molecular FormulaC12H13F3N2O2
  • Average mass274.239 Da
  • Monoisotopic mass274.092926 Da
  • ChemSpider ID48290

More details:

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

1-Azetidinecarboxamide, N-methyl-3-[3-(trifluoromethyl)phenoxy]- [ACD/Index Name]
76263-13-3 [RN]
fluzinamida [Spanish] [INN]
fluzinamide [INN]
fluzinamide [French] [INN]
fluzinamidum [Latin] [INN]
IAF7F741SX
N-Methyl-3-((a,a,a-trifluoro-m-tolyl)oxy)-1-azetidinecarboxamide
N-Methyl-3-(3-(trifluoromethyl)phenoxy)-1-azetidinecarboxamide
N-Methyl-3-[3-(trifluormethyl)phenoxy]-1-azetidincarboxamid [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5385 [DBID]
AHR 8559 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 415.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.2±28.7 °C
Index of Refraction: 1.511
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.75
ACD/KOC (pH 5.5): 304.97
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.75
ACD/KOC (pH 7.4): 304.97
Polar Surface Area: 42 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 205.1±3.0 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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-006  (Modified Grain method)
    Subcooled liquid VP: 8.94E-005 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):  279.6
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -8.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2285
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0220  (months      )
   Biowin4 (Primary Survey Model) :   3.2548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2288
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3522
 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):  0.0119 Pa (8.94E-005 mm Hg)
  Log Koa (Koawin est  ): 10.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000252 
       Octanol/air (Koa) model:  0.00889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00901 
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4625 E-12 cm3/molecule-sec
      Half-Life =     0.933 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2608
      Log Koc:  3.416 

 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 = 0.915 (BCF = 8.221)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+007  hours   (4.753E+005 days)
    Half-Life from Model Lake : 1.244E+008  hours   (5.185E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.000588        22.4         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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