ChemSpider 2D Image | chlorflurazole | C8H3Cl2F3N2

chlorflurazole

  • Molecular FormulaC8H3Cl2F3N2
  • Average mass255.024 Da
  • Monoisotopic mass253.962540 Da
  • ChemSpider ID18149

More details:






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

1H-Benzimidazole, 4,5-dichloro-2-(trifluoromethyl)- [ACD/Index Name]
3615-21-2 [RN]
4,5-Dichlor-2-(trifluormethyl)-1H-benzimidazol [ACD/IUPAC Name]
4,5-Dichlor-2-(trifluormethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
4,5-Dichloro-2-(trifluoromethyl)-1H-benzimidazole [ACD/IUPAC Name]
4,5-Dichloro-2-(trifluorométhyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
4,5-Dichloro-2-(trifluoromethyl)benzimidazole
4,5-Dichloro-2-(trifluoromethyl)-benzimidazole
Benzimidazole, 4,5-dichloro-2-(trifluoromethyl)-
chlorflurazole [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0960437 [DBID]
Caswell No. 327A [DBID]
EPA Pesticide Chemical Code 327200 [DBID]
HSDB 2764 [DBID]
NC 3363 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 337.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 158.1±27.9 °C
Index of Refraction: 1.589
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.96
ACD/KOC (pH 5.5): 1656.90
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 105.39
ACD/KOC (pH 7.4): 786.73
Polar Surface Area: 29 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 152.5±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) =  3.49
    Log Kow (Exper. database match) =  3.49
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-007  (Modified Grain method)
    MP  (exp database):  213.5 deg C
    Subcooled liquid VP: 3.44E-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):  23.2
       log Kow used: 3.49 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  69 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8557 mg/L
    Wat Sol (Exper. database match) =  69.00
       Exper. Ref:  SHIU,WY ET AL (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.918E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (exp database)
  Log Kaw used:  -4.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2591
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7094  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0343
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1593
 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):  0.00459 Pa (3.44E-005 mm Hg)
  Log Koa (Koawin est  ): 7.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  1.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0497 
       Octanol/air (Koa) model:  0.000847 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2896 E-12 cm3/molecule-sec
      Half-Life =     8.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    99.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2106
      Log Koc:  3.324 

 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 = 1.987 (BCF = 97.12)
       log Kow used: 3.49 (expkow database)

 Volatilization from Water:
    Henry LC:  1.75E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      535.9  hours   (22.33 days)
    Half-Life from Model Lake :       5980  hours   (249.2 days)

 Removal In Wastewater Treatment:
    Total removal:              12.89  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.321           199          1000       
   Water     6.33            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.67            3.89e+004    0          
     Persistence Time: 5.23e+003 hr




                    

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