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Permethrin C21H20Cl2O3 structure – Flashcards

Flashcard maker : Cara Robinson

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental LogP:
Experimental Solubility:
Appearance:
Stability:
Toxicity:
Safety:
Drug Status:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₂₁H₂₀Cl₂O₃
Average mass	391.288 Da
Density	1.3±0.1 g/cm³
Boiling Point	465.9±45.0 °C at 760 mmHg
Flash Point	159.4±27.7 °C
Molar Refractivity	105.7±0.3 cm³
Polarizability	41.9±0.5 10^-24cm³
Surface Tension	50.5±3.0 dyne/cm
Molar Volume	302.5±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

34 °C Oxford University Chemical Safety Data (No longer updated) More details

34 °C Jean-Claude Bradley Open Melting Point Dataset 15395, 16728, 22642, 22643, 22644

45.5 °C Jean-Claude Bradley Open Melting Point Dataset 22642, 22643, 22644

64 °C Jean-Claude Bradley Open Melting Point Dataset 22642, 22643, 22644

Experimental Boiling Point:

200 °C Oxford University Chemical Safety Data (No longer updated) More details
Experimental LogP:

7.15 Vitas-M STL135986
Experimental Solubility:

DMSO 40 mg/ml; Ethanol 20 mg/ml MedChem Express http://www.medchemexpress.com/Sulfacetamide-sodium-monohydrate.html, HY-B0887

Miscellaneous

Appearance:

colourless crystals (but the technical product Oxford University Chemical Safety Data (No longer updated) More details
Stability:

Stable. Incompatible with strong oxidising agents. Oxford University Chemical Safety Data (No longer updated) More details

Toxicity:

ORL-RAT LD50 430 – 4000 mg kg-1, ORL-MUS LD50 540 – 2700 mg kg-1, SKN-RAT LD50 > 4000 mg kg-1, SKN-RBT LD50 > 2000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

Safety glasses. If used as a garden spray, avoid exposureto mist and liquid, wear gloves. Oxford University Chemical Safety Data (No longer updated) More details
Drug Status:

approved BIONET-Key Organics KS-5079

Bio Activity:

Anti-infection MedChem Express HY-B0887

Anti-infection; MedChem Express HY-B0887

Antiparasitic MedChem Express HY-B0887

Permethrin is an insecticide, acaricide, and insect repellent; functions as a neurotoxin, affecting neuron membranes by prolonging sodium channel activation. MedChem Express http://www.medchemexpress.com/Sulfacetamide-sodium-monohydrate.html, HY-B0887

Gas Chromatography

Retention Index (Kovats):

2756 (estimated with error: 89) NIST Spectra mainlib_318597, mainlib_291850, mainlib_119020, mainlib_291849, mainlib_318596, replib_378622, replib_117524, replib_125612, replib_320543, replib_142340, replib_320486, replib_378617

Retention Index (Normal Alkane):

2631.8 (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: 51877748; 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

2623.6 (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: 51877748; 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

2656.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 51877748; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

2659.6 (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: 51877748; 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

2620.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57C(2min) => 40C/min=> 130C=> 5C/min=> 200C=> 7C/min=> 270C(10min); CAS no: 51877748; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Haib, J.; Hofer, I.; Renaud, J.-M., Analysis of multiple pesticide residues in tobacco using pressurized liquid extraction, automated solid-phase extraction clean-up and gas chromatography-tandem mass spectrometry, J. Chromatogr. A, 1020, 2003, 173-187.) NIST Spectra nist ri

2670.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.13 min) ^ 30 C/min -> 150 C ^ 3 C/min -> 205 C ^ 10 C/min -> 250 C (20 min); CAS no: 51877748; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cook, J.; Engel, M.; Wylie, P.; Quimby, B., Multiresidue screening of pesticides in foods using retention time locking, GC-AED, database search, and GC/MS identification, J. AOAC Int., 82(2), 1999, 313-326.) NIST Spectra nist ri

2697.6 (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: 51877748; 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

2678.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 275 C; End time: 2 min; Start time: 5 min; CAS no: 51877748; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

2658.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 2.5 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (1 min) ^ 15 0C/min -> 180 0C (4 min) ^ 5 0C/min -> 205 0C ^ 20 0C/min -> 295 0C (5 min); overall run time is 27.5 min; CAS no: 51877748; Active phase: HP-5; Carrier gas: He; Phase thickness: 2.5 um; Data type: Normal alkane RI; Authors: Johnson, P.D.; Rimmer, D.A.; Brown, R.H., Adaptation and application of a multi-residue method for the determination of a range of pesticides, including phenoxy acid herbicides in vegetation, ased on high-resolution gel permeation chromatographic clean-up and gas chromatographic analysis with mass-selective detection, J. Chromatogr. A, 765, 1997, 3-11.) NIST Spectra nist ri

2654.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 29 m; Column type: Capillary; Description: 80 C (1 min) ^ 6 C/min -> 200 C (3 min) ^ 6 C/min -> 260 C (8 min); CAS no: 51877748; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Papadopoulou-Mourkidou, E.; Patsias, J.; Kotopoulou, A., Determination of pesticides in soils by gas chromatography-ion trap mass spectrometry, J. AOAC Int., 80(2), 1997, 447-454.) NIST Spectra nist ri

2653.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 51877748; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Patsias, J.; Papadopoulou-Mourkidou, E., Rapid method for the analysis of a variety of chemical classes of pesticides in surface and ground waters by off-line solid phase extraction and gas chromatography-ion trap mass spectrometry, J. Chromatogr. A, 740, 1996, 83-98.) NIST Spectra nist ri

2666.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.8 K/min; Start T: 140 C; End T: 270 C; End time: 1 min; Start time: 2 min; CAS no: 51877748; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compounds of environmental concern: III. Organochlorine pesticides, J. Hi. Res. Chromatogr., 15, 1992, 319-328.) NIST Spectra nist ri

Retention Index (Linear):

2637 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 120 C; End T: 250 C; Start time: 1 min; CAS no: 51877748; Active phase: CP Sil 5 CB; Data type: Linear RI; Authors: Wells, D.E.; Gillespie, M.J.; Porter, A.E.A., Dichlorobenzyl alkyl ether homologs as retention index markers and internal standards for the analysis of environmental samples using capillary gas chromatography, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 443-449.) NIST Spectra nist ri

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

Density:	1.3±0.1 g/cm³
Boiling Point:	465.9±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization:	72.8±3.0 kJ/mol
Flash Point:	159.4±27.7 °C
Index of Refraction:	1.616
Molar Refractivity:	105.7±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	7.15
ACD/LogD (pH 5.5):	6.47
ACD/BCF (pH 5.5):	48634.18
ACD/KOC (pH 5.5):	78794.31
ACD/LogD (pH 7.4):	6.47
ACD/BCF (pH 7.4):	48634.18
ACD/KOC (pH 7.4):	78794.31
Polar Surface Area:	36 Å²
Polarizability:	41.9±0.5 10^-24cm³
Surface Tension:	50.5±3.0 dyne/cm
Molar Volume:	302.5±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) = 7.43
 Log Kow (Exper. database match) = 6.50
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 437.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): 164.97 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.26E-007 (Modified Grain method)
 MP (exp database): 34 deg C
 BP (exp database): 220 @ 0.05 mm Hg deg C
 VP (exp database): 2.18E-08 mm Hg at 25 deg C
 Subcooled liquid VP: 2.68E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.009747
 log Kow used: 6.50 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.006 mg/L (20 deg C)
 Exper. Ref: USDA PESTICIDE PROP DATABASE

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0023788 mg/L
 Wat Sol (Exper. database match) = 0.01
 Exper. Ref: USDA PESTICIDE PROP DATABASE

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.88E-007 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.87E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.363E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.50 (exp database)
 Log Kaw used: -4.117 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.617
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5887
 Biowin2 (Non-Linear Model) : 0.5375
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8801 (months )
 Biowin4 (Primary Survey Model) : 3.2395 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2070
 Biowin6 (MITI Non-Linear Model): 0.0060
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0206
 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): 3.57E-006 Pa (2.68E-008 mm Hg)
 Log Koa (Koawin est ): 10.617
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.84 
 Octanol/air (Koa) model: 0.0102 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.968 
 Mackay model : 0.985 
 Octanol/air (Koa) model: 0.448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.8850 E-12 cm3/molecule-sec
 Half-Life = 0.467 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.609 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): 0.977 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.784E+005
 Log Koc: 5.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.021E-002 L/mol-sec
 Kb Half-Life at pH 8: 199.518 days 
 Kb Half-Life at pH 7: 5.463 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.655 (BCF = 451.9)
 log Kow used: 6.50 (expkow database)

 Volatilization from Water:
 Henry LC: 1.87E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 621.4 hours (25.89 days)
 Half-Life from Model Lake : 6944 hours (289.3 days)

 Removal In Wastewater Treatment:
 Total removal: 93.43 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 92.66 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 0.101 11.1 1000 
 Water 1.95 1.44e+003 1000 
 Soil 32.7 2.88e+003 1000 
 Sediment 65.3 1.3e+004 0 
 Persistence Time: 4.38e+003 hr

Click to predict properties on the Chemicalize site

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Permethrin C21H20Cl2O3 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Solubility:

Appearance:

Stability:

Toxicity:

Safety:

Drug Status:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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