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ChemSpider 2D Image | flufenoxuron | C21H11ClF6N2O3

flufenoxuron

  • Molecular FormulaC21H11ClF6N2O3
  • Average mass488.767 Da
  • Monoisotopic mass488.036224 Da
  • ChemSpider ID82863

More details:



Featured data source



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

101463-69-8 [RN]
417-680-3 [EINECS]
Benzamide, N-[[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]amino]carbonyl]-2,6-difluoro- [ACD/Index Name]
CV2474500
flufenoxuron [BSI] [ISO]
FXFFR CG DOR CF DMVMVR BF FF [WLN]
MFCD00274597 [MDL number]
N-({4-[2-Chlor-4-(trifluormethyl)phenoxy]-2-fluorphenyl}carbamoyl)-2,6-difluorbenzamid [German] [ACD/IUPAC Name]
N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide [ACD/IUPAC Name]
More...

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

OD068OSS0N [DBID]
46069_RIEDEL [DBID]
UNII:OD068OSS0N [DBID]
UNII-OD068OSS0N [DBID]
WL 115110 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.574
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 17073.47
ACD/KOC (pH 5.5): 37175.90
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 11251.66
ACD/KOC (pH 7.4): 24499.45
Polar Surface Area: 67 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 319.4±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-012  (Modified Grain method)
    MP  (exp database):  171 dec deg C
    VP  (exp database):  4.89E-14 mm Hg at 25 deg C
    Subcooled liquid VP: 1.36E-012 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.006679
       log Kow used: 5.97 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.004 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00063541 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.696E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -9.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.4860
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.1205  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8203  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3623
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2470
 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):  1.81E-010 Pa (1.36E-012 mm Hg)
  Log Koa (Koawin est  ): 15.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+004 
       Octanol/air (Koa) model:  2.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2568 E-12 cm3/molecule-sec
      Half-Life =     0.750 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.981E+005
      Log Koc:  5.297 

 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 = 3.900 (BCF = 7949)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.903E+008  hours   (2.043E+007 days)
    Half-Life from Model Lake : 5.349E+009  hours   (2.229E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.00405         18           1000       
   Water     1.25            4.32e+003    1000       
   Soil      60.5            8.64e+003    1000       
   Sediment  38.3            3.89e+004    0          
     Persistence Time: 1.26e+004 hr




                    

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