ChemSpider 2D Image | fenpropathrin [ANSI] | C22H23NO3

fenpropathrin [ANSI]

  • Molecular FormulaC22H23NO3
  • Average mass349.423 Da
  • Monoisotopic mass349.167786 Da
  • ChemSpider ID43074

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2,2,3,3-Tétraméthylcyclopropanecarboxylate de cyano(3-phénoxyphényl)méthyle [French] [ACD/IUPAC Name]
2,2,3,3-Tetramethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester
254-485-0 [EINECS]
39515-41-8 [RN]
a-Cyano-3-phenoxybenzyl 2,2,3,3-Tetramethylcyclopropanecarboxylate
Cyan(3-phenoxyphenyl)methyl-2,2,3,3-tetramethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
Cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropanecarboxylate [ACD/IUPAC Name]
Cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropanecarboxylate (9CI)
Cyclopropanecarboxylic acid, 2,2,3,3-tetramethyl-, cyano(3-phenoxyphenyl)methyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OMS 1999 [DBID]
XE 938 [DBID]
36767_RIEDEL [DBID]
AI3-29234 [DBID]
Caswell No. 273H [DBID]
CCRIS 7727 [DBID]
EPA Pesticide Chemical Code 127901 [DBID]
HSDB 6636 [DBID]
OMS-1999 [DBID]
PS2002_SUPELCO [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2673 (estimated with error: 89) NIST Spectra mainlib_125614, replib_289957, replib_117496, replib_318657
      2514 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 240 C; CAS no: 39515418; Active phase: Ultra-2; Data type: Kovats RI; Authors: Li, L.; Guan, Y.; Zhou, L., Standard Kovats indexes of 20 pesticides and their identification in temperature-programmed capillary gas chromatography., Fenxi Huaxue, 23(1), 1995, 14-19.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2474.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; Start time: 4 min; CAS no: 39515418; Active phase: CP-Sil5 CB MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dalluge, J.; van Rijn, M.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometric detection applied to the determination of pesticides in food extracts, J. Chromatogr. A, 965, 2002, 207-217.) NIST Spectra nist ri
      2455.7 (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: 39515418; 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
      2433.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 39515418; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      2495 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 39515418; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2498 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 39515418; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2475.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 39515418; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      2481.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70 C (3.5 min) ^ 50 C/min -> 150 C ^ 5 C/min -> 180 C (5 min) ^ 4 C/min -> 205 C (5 min) ^ 4 C/min -> 300 C (5 min); CAS no: 39515418; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Martinez Vidal, J.L.; Arrebola, F.J.; Mateu-Sanchez, M., Application of gas chromatography-tandem mass spectrometry to the analysis of pesticides in fruits and vegetables, J. Chromatogr. A, 959, 2002, 203-213.) NIST Spectra nist ri
      2498.9 (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: 39515418; 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
      2475.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -> 150 0C (2 min) ^ 10 0C/min -> 280 0C (20 min); CAS no: 39515418; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 448.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 195.5±16.2 °C
Index of Refraction: 1.552
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15629.13
ACD/KOC (pH 5.5): 34962.77
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15629.13
ACD/KOC (pH 7.4): 34962.77
Polar Surface Area: 59 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 309.6±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) =  5.62
    Log Kow (Exper. database match) =  5.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-006  (Modified Grain method)
    MP  (exp database):  47 deg C
    VP  (exp database):  5.48E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 9.04E-006 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):  0.04599
       log Kow used: 5.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.33 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)
     Water Sol (Exper. database match) =  0.0141 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22557 mg/L
    Wat Sol (Exper. database match) =  0.33
       Exper. Ref:  SHIU,WY ET AL. (1990)
    Wat Sol (Exper. database match) =  0.01
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.48E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.129E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (exp database)
  Log Kaw used:  -2.136  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9545
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0244  (months      )
   Biowin4 (Primary Survey Model) :   3.2825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4967
   Biowin6 (MITI Non-Linear Model):   0.1870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3689
 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):  0.00121 Pa (9.04E-006 mm Hg)
  Log Koa (Koawin est  ): 7.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00249 
       Octanol/air (Koa) model:  1.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0825 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.00134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8709 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.971E+004
      Log Koc:  4.473 

 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 = 2.039 (BCF = 109.4)
       log Kow used: 5.70 (expkow database)

 Volatilization from Water:
    Henry LC:  5.48E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      201.6  hours   (8.401 days)
    Half-Life from Model Lake :       2356  hours   (98.18 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.57  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.164           14.4         1000       
   Water     4.19            1.44e+003    1000       
   Soil      43.9            2.88e+003    1000       
   Sediment  51.7            1.3e+004     0          
     Persistence Time: 3.32e+003 hr




                    

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