ChemSpider 2D Image | bistrifluron | C16H7ClF8N2O2

bistrifluron

  • Molecular FormulaC16H7ClF8N2O2
  • Average mass446.679 Da
  • Monoisotopic mass446.006836 Da
  • ChemSpider ID8450933

More details:

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

1-[2-Chloro-3,5-bis(trifluoromethyl)phenyl]-3-(2,6-difluorobenzoyl)urea
201593-84-2 [RN]
Benzamide, N-[[[2-chloro-3,5-bis(trifluoromethyl)phenyl]amino]carbonyl]-2,6-difluoro- [ACD/Index Name]
bistrifluron [ISO]
MFCD22581210
N-[[[2-Chloro-3,5-bis(trifluoromethyl)phenyl]amino]carbonyl]-2,6-difluorobenzamide
N-{[2-Chlor-3,5-bis(trifluormethyl)phenyl]carbamoyl}-2,6-difluorbenzamid [ACD/IUPAC Name]
N-{[2-Chlor-3,5-bis(trifluormethyl)phenyl]carbamoyl}-2,6-difluorbenzamid [German] [ACD/IUPAC Name]
N-{[2-Chloro-3,5-bis(trifluoromethyl)phenyl]carbamoyl}-2,6-difluorobenzamide [ACD/IUPAC Name]
N-{[2-Chloro-3,5-bis(trifluorométhyl)phényl]carbamoyl}-2,6-difluorobenzamide [French] [ACD/IUPAC Name]
More...

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

0806M8CX7O [DBID]
UNII:0806M8CX7O [DBID]
UNII-0806M8CX7O [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.515
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.39
    ACD/LogD (pH 5.5): 5.82
    ACD/BCF (pH 5.5): 15590.33
    ACD/KOC (pH 5.5): 34862.68
    ACD/LogD (pH 7.4): 5.71
    ACD/BCF (pH 7.4): 12002.86
    ACD/KOC (pH 7.4): 26840.47
    Polar Surface Area: 58 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 278.1±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-010  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  0.03019
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.407E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -7.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.3083
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.1657  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5161  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4305
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0433
 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):  2.51E-006 Pa (1.88E-008 mm Hg)
  Log Koa (Koawin est  ): 12.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  2.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0742 E-12 cm3/molecule-sec
      Half-Life =     3.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.622E+004
      Log Koc:  4.750 

 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 = 3.551 (BCF = 3553)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.378E+006  hours   (5.742E+004 days)
    Half-Life from Model Lake : 1.503E+007  hours   (6.264E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.0366          83.5         1000       
   Water     2.05            4.32e+003    1000       
   Soil      68.6            8.64e+003    1000       
   Sediment  29.3            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement