ChemSpider 2D Image | flucofuron | C15H8Cl2F6N2O

flucofuron

  • Molecular FormulaC15H8Cl2F6N2O
  • Average mass417.133 Da
  • Monoisotopic mass415.991791 Da
  • ChemSpider ID61106

More details:






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

1,3-Bis(4-chloro-a,a,a-trifluoro-m-tolyl)urea
1,3-Bis[4-chlor-3-(trifluormethyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1,3-Bis[4-chloro-3-(trifluoromethyl)phenyl]urea [ACD/IUPAC Name]
1,3-Bis[4-chloro-3-(trifluorométhyl)phényl]urée [French] [ACD/IUPAC Name]
206-728-7 [EINECS]
370-50-3 [RN]
Acide N,N'-bis[4-chloro-3-(trifluorométhyl)phényl]carbamimidique [French] [ACD/IUPAC Name]
flucofuron
Methanol, 1-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-1-[[4-chloro-3-(trifluoromethyl)phenyl]imino]-, (E)- [ACD/Index Name]
N,N'-Bis[4-chlor-3-(trifluormethyl)phenyl]carbamimidsäure [German] [ACD/IUPAC Name]
More...

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

2189316 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 339.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.4±27.9 °C
Index of Refraction: 1.564
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37335.14
ACD/KOC (pH 5.5): 65208.52
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37311.79
ACD/KOC (pH 7.4): 65167.72
Polar Surface Area: 41 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 260.8±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-008  (Modified Grain method)
    Subcooled liquid VP: 2.32E-006 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):  0.01256
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4897e-005 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 :   4.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.714E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -6.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8567
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8382  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3664  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3629
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5410
 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):  0.000309 Pa (2.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0097 
       Octanol/air (Koa) model:  1.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7696 E-12 cm3/molecule-sec
      Half-Life =     2.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.731E+005
      Log Koc:  5.238 

 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 = 4.061 (BCF = 1.151e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.594E+005  hours   (1.081E+004 days)
    Half-Life from Model Lake :  2.83E+006  hours   (1.179E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.00633         68.1         1000       
   Water     1.03            4.32e+003    1000       
   Soil      57.8            8.64e+003    1000       
   Sediment  41.2            3.89e+004    0          
     Persistence Time: 1.33e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement