ChemSpider 2D Image | teflubenzuron | C14H6Cl2F4N2O2

teflubenzuron

  • Molecular FormulaC14H6Cl2F4N2O2
  • Average mass381.109 Da
  • Monoisotopic mass379.974243 Da
  • ChemSpider ID82833

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Featured data source



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

83121-18-0 [RN]
Acide N-[(Z)-[(3,5-dichloro-2,4-difluorophényl)imino](hydroxy)méthyl]-2,6-difluorobenzènecarboximidique [French] [ACD/IUPAC Name]
Benzamide, N-[[(3,5-dichloro-2,4-difluorophenyl)amino]carbonyl]-2,6-difluoro- [ACD/Index Name]
Benzenecarboximidic acid, N-[(Z)-[(3,5-dichloro-2,4-difluorophenyl)imino]hydroxymethyl]-2,6-difluoro- [ACD/Index Name]
CV3459590
Dart (tm)
FS9P57VL74
GR CG BF DF EMVMVR BF FF [WLN]
MFCD00068254
More...

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

45756_RIEDEL [DBID]
AC 291898 [DBID]
CME 134 [DBID]
Cme 13406 [DBID]
HOE 522 [DBID]
MK 139 [DBID]
NSC367306 [DBID]
OMS 3009 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2820.95
ACD/KOC (pH 5.5): 10201.84
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1055.10
ACD/KOC (pH 7.4): 3815.72
Polar Surface Area: 58 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 231.5±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) =  4.64
    Log Kow (Exper. database match) =  4.56
       Exper. Ref:  Saito,H et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-011  (Modified Grain method)
    MP  (exp database):  222.5 deg C
    VP  (exp database):  6.00E-12 mm Hg at 20 deg C
    Subcooled liquid VP: 5.39E-010 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):  0.5109
       log Kow used: 4.56 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.019 mg/L (23 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59828 mg/L
    Wat Sol (Exper. database match) =  0.02
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.58E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.708E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (exp database)
  Log Kaw used:  -8.190  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.0387
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.3160  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0210  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3069
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3502
 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):  7.19E-008 Pa (5.39E-010 mm Hg)
  Log Koa (Koawin est  ): 12.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.7 
       Octanol/air (Koa) model:  1.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1940 E-12 cm3/molecule-sec
      Half-Life =     1.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.722 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    :  4887
      Log Koc:  3.689 

 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 = 2.811 (BCF = 647.4)
       log Kow used: 4.56 (expkow database)

 Volatilization from Water:
    Henry LC:  1.58E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 7.234E+006  hours   (3.014E+005 days)
    Half-Life from Model Lake : 7.892E+007  hours   (3.288E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.021           41.4         1000       
   Water     3.68            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  6.48            3.89e+004    0          
     Persistence Time: 8.14e+003 hr




                    

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