ChemSpider 2D Image | bulldock | C22H18Cl2FNO3

bulldock

  • Molecular FormulaC22H18Cl2FNO3
  • Average mass434.288 Da
  • Monoisotopic mass433.064789 Da
  • ChemSpider ID94690

More details:






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

(R,S)-a-Cyano-4-fluoro-3-phenoxybenzyl-(1R,S)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate
(RS)-a-cyano-4-fluoro-3-phenoxybenzyl (1RS,3RS;1RS,3SR)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate
3-(2,2-Dichloroéthènyl)-2,2-diméthylcyclopropanecarboxylate de cyano(4-fluoro-3-phénoxyphényl)méthyle
3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic Acid Cyano(4-fluoro-3-phenoxyphenyl)methyl Ester
3-(2,2-Dichlorovinyl)-2,2-diméthylcyclopropanecarboxylate de cyano(4-fluoro-3-phénoxyphényl)méthyle [French] [ACD/IUPAC Name]
BAY VI 1704
b-Cyfluthrin
bulldock
Cyan(4-fluor-3-phenoxyphenyl)methyl-3-(2,2-dichlorvinyl)-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
cyano(4-fluoro-3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46003_RIEDEL [DBID]
AI3-29604 [DBID]
BRN 2788149 [DBID]
C10982 [DBID]
Caswell No. 266E [DBID]
FCR 1272 [DBID]
FCR 4545 [DBID]
HSDB 6599 [DBID]
PS1090_SUPELCO [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      orange crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong acids, strong oxidizing agents.Refrigerate. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      3011 (estimated with error: 89) NIST Spectra mainlib_341402, replib_289878, replib_157605, replib_214080, replib_318737
    • Retention Index (Normal Alkane):

      2730.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 60 0C (2 min) ^ 10 0C/min -> 160 0C ^ 3 0C/min -> 250 0C (20 min); overall run time 62 min; CAS no: 68359375; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Di Muccio, A.; Pelosi, P.; Attard Barbini, D.; Generali, T.; Ausili, A.; Vergori, F., Selective extraction of pyrethroid pesticide residues from milk by solid-matrix dispersion, J. Chromatogr. A, 765, 1997, 51-60.) NIST Spectra nist ri
      2743 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 60 0C (2 min) ^ 10 0C/min -> 160 0C ^ 3 0C/min -> 250 0C (20 min); overall run time 62 min; CAS no: 68359375; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Di Muccio, A.; Pelosi, P.; Attard Barbini, D.; Generali, T.; Ausili, A.; Vergori, F., Selective extraction of pyrethroid pesticide residues from milk by solid-matrix dispersion, J. Chromatogr. A, 765, 1997, 51-60.) NIST Spectra nist ri
      2758.4 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 60 0C (2 min) ^ 10 0C/min -> 160 0C ^ 3 0C/min -> 250 0C (20 min); overall run time 62 min; CAS no: 68359375; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Di Muccio, A.; Pelosi, P.; Attard Barbini, D.; Generali, T.; Ausili, A.; Vergori, F., Selective extraction of pyrethroid pesticide residues from milk by solid-matrix dispersion, J. Chromatogr. A, 765, 1997, 51-60.) NIST Spectra nist ri
      2741.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C (2.66 min) ^ 40 0C/min -> 170 0C ^ 4 0C/min -> 220 0C ^ 20 0C/min -> 280 0C (15.72 min); CAS no: 68359375; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Frenzel, T.; Sochor, H.; Speer, K.; Uihlein, M., Rapid multimethod for verification and determination of toxic pesticides in whole blood by means of capillary GC-MS, J. Anal. Toxicol., 24, 2000, 365-371.) NIST Spectra nist ri
      2705.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 68359375; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2720.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 68359375; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2733.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 68359375; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2740.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 68359375; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2735.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 68359375; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 496.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 253.9±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 26828.33
ACD/KOC (pH 5.5): 51472.13
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26828.33
ACD/KOC (pH 7.4): 51472.13
Polar Surface Area: 59 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 317.4±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) =  5.74
    Log Kow (Exper. database match) =  5.95
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-007  (Modified Grain method)
    MP  (exp database):  60 deg C
    VP  (exp database):  1.50E-10 mm Hg at 20 deg C
    Subcooled liquid VP: 3.33E-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):  0.008429
       log Kow used: 5.95 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.003 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014971 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  TOMLIN,C (1997)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.50E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (exp database)
  Log Kaw used:  -8.212  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  14.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0653
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2957  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2058
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1565
 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):  4.44E-008 Pa (3.33E-010 mm Hg)
  Log Koa (Koawin est  ): 14.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.6 
       Octanol/air (Koa) model:  35.6 
   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 =  12.5011 E-12 cm3/molecule-sec
      Half-Life =     0.856 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.267 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   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    :  1.786E+005
      Log Koc:  5.252 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.124E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.587  years  
  Kb Half-Life at pH 7:      35.867  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.231 (BCF = 170.4)
       log Kow used: 5.95 (expkow database)

 Volatilization from Water:
    Henry LC:  1.5E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 8.134E+006  hours   (3.389E+005 days)
    Half-Life from Model Lake : 8.874E+007  hours   (3.697E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.000275        20.2         1000       
   Water     1.26            4.32e+003    1000       
   Soil      61.4            8.64e+003    1000       
   Sediment  37.3            3.89e+004    0          
     Persistence Time: 1.28e+004 hr




                    

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