Home Page Flashcards Chlorpyrifos C9H11Cl3NO3PS structure - Flashcards

Chlorpyrifos C9H11Cl3NO3PS structure – Flashcards

Flashcard maker : Noel Macdonald

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Vapor Pressure:
Experimental Solubility:
Appearance:
Stability:
Safety:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
Drug Status:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₉H₁₁Cl₃NO₃PS
Average mass	350.586 Da
Density	1.5±0.1 g/cm³
Boiling Point	375.9±52.0 °C at 760 mmHg
Flash Point	181.1±30.7 °C
Molar Refractivity	77.2±0.3 cm³
Polarizability	30.6±0.5 10^-24cm³
Surface Tension	52.7±3.0 dyne/cm
Molar Volume	236.8±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

42-43 °C Oxford University Chemical Safety Data (No longer updated) More details

42.5 °C Jean-Claude Bradley Open Melting Point Dataset 16031

41.5 °C Jean-Claude Bradley Open Melting Point Dataset 17276

42 °C Jean-Claude Bradley Open Melting Point Dataset 22070

36-38 °C LabNetwork LN01273007

Experimental Boiling Point:

320 F (160 °C)
(Decomposes) NIOSH TF6300000
Experimental Vapor Pressure:

0 mmHg NIOSH TF6300000
Experimental Solubility:

0.0002% NIOSH TF6300000

Miscellaneous

Appearance:

Colorless to white, crystalline solid with a mild, mercaptan-like odor. [pesticide] [Note: Commercial formulations may be combined with combustible liquids.] NIOSH TF6300000

colourless crystals or white powder with an unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details

Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

Safety glasses, gloves, adequate ventilation. Avoid skin contact, anddo not use in a confined space. Oxford University Chemical Safety Data (No longer updated) More details
First-Aid:

Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TF6300000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TF6300000
Symptoms:

Wheezing, laryngeal spasms, salivation; bluish lips, skin; miosis, blurred vision; nausea, vomiting, abdominal cramps, diarrhea NIOSH TF6300000
Target Organs:

ChE inhibitor TargetMol T0995

respiratory system, central nervous system, peripheral nervous system, plasma cholinesterase NIOSH TF6300000
Incompatibility:

Strong acids, caustics, amines [Note: Corrosive to copper & brass.] NIOSH TF6300000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily NIOSH TF6300000
Exposure Limits:

NIOSH REL : TWA 0.2 mg/m 3 ST 0.6 mg/m 3 [skin] OSHA PEL ?: none NIOSH TF6300000
Drug Status:

BAN Microsource
[00330058]
Bio Activity:

ChE TargetMol T0995

Neuroscience TargetMol T0995

Gas Chromatography

Retention Index (Kovats):

1947 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 2921882; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri

1967 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 2921882; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1951.4 (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: 2921882; 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

1927 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2921882; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

1997 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 270 C; CAS no: 2921882; Active phase: Polydimethyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Hayakawa, S.; Niinomi, J.; Kato, S.; Kanamaru, T., Retention time and mass number of agrochemicals by capillary column GC/MS, Mie-ken Kankyo-Kagaku Senta-kenkyu-ho-koku (Report of the Environmental Science Institute of Mie Prefecture), , 1990, 53-56.) NIST Spectra nist ri

1940 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1 m; Column type: Packed; Heat rate: 4 K/min; Start T: 140 C; End T: 210 C; End time: 20 min; CAS no: 2921882; Active phase: OV-1; Carrier gas: Helium; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: TSunoda, N., Simultaneous determination of organophosphorous pesticides in forencis chemistry by gas-liquid chromatography with hydrogen flame ionization detector, Eisei Kagaku, 32(2), 1986, 91-100.) NIST Spectra nist ri

1955 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 190 C; CAS no: 2921882; Active phase: OV-1; Carrier gas: Helium; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: TSunoda, N., Simultaneous determination of organophosphorous pesticides in forencis chemistry by gas-liquid chromatography with hydrogen flame ionization detector, Eisei Kagaku, 32(2), 1986, 91-100.) NIST Spectra nist ri

1966.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 4 K/min; Start T: 200 C; End T: 290 C; CAS no: 2921882; Active phase: SE-30; Data type: Normal alkane RI; Authors: Krijgsman, W.; van de Kamp, C.G., Analysis of organophosphorus pesticides by capillary gas chromatography with flame photometric detection, J. Chromatogr., 117, 1976, 201-205.) NIST Spectra nist ri

1956.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 2921882; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri

1971 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 2921882; Active phase: DC-200; Carrier gas: N2; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Watts, R.R.; Storherr, R.W., Gas chromatography of organophosphorus pesticides: Retention times and response data on three columns, J. Ass. Offic. Anal. Chem, 52(3), 1969, 513-521.) NIST Spectra nist ri

1975 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C (2.7min) => 25C/min =>173C(2min) =>2C/min =>195C=>25C/min =>270C; CAS no: 2921882; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Russo, M.V.; Campanella, L.; Avino, P., Determination of organophosphorus pesticide residues in human tissues by capillary gas chromatography-negative chemical ionization mass spectrometry analysis, J. Chromatogr. B, 780, 2002, 431-441.) NIST Spectra nist ri

1970.5 (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: 2921882; 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

1956.8 (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: 2921882; 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

2007.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (0.5 min) ^ 30 0C/min -> 160 0C ^ 5 0C/min -> 290 0C (5 min) (total run time 34.8 min); CAS no: 2921882; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Holstege, D.M.; Scharberg, D.L.; Richardson, E.R.; Moller, G., Multiresidue screen for organophosphorus insecticides using gel permeation chromatography — silica gel cleanup, J. Ass. Offic. Anal. Chem, 74(2), 1991, 394-399.) NIST Spectra nist ri

Retention Index (Linear):

1971 (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: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 2921882; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

1976 (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: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 2921882; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

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

Density:	1.5±0.1 g/cm³
Boiling Point:	375.9±52.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization:	59.9±3.0 kJ/mol
Flash Point:	181.1±30.7 °C
Index of Refraction:	1.566
Molar Refractivity:	77.2±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	4.77
ACD/LogD (pH 5.5):	4.78
ACD/BCF (pH 5.5):	2544.85
ACD/KOC (pH 5.5):	9536.05
ACD/LogD (pH 7.4):	4.78
ACD/BCF (pH 7.4):	2544.85
ACD/KOC (pH 7.4):	9536.05
Polar Surface Area:	82 Å²
Polarizability:	30.6±0.5 10^-24cm³
Surface Tension:	52.7±3.0 dyne/cm
Molar Volume:	236.8±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) = 4.66
 Log Kow (Exper. database match) = 4.96
 Exper. Ref: Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 377.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 82.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.05E-005 (Modified Grain method)
 MP (exp database): 42 deg C
 VP (exp database): 2.03E-05 mm Hg at 25 deg C
 Subcooled liquid VP: 2.99E-005 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): 0.357
 log Kow used: 4.96 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.12 mg/L (24 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11.011 mg/L
 Wat Sol (Exper. database match) = 1.12
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Esters (phosphate)
 Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.52E-006 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.93E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.649E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.96 (exp database)
 Log Kaw used: -3.922 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.882
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1928
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7442 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.2925 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0832
 Biowin6 (MITI Non-Linear Model): 0.0014
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5947
 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): 0.00399 Pa (2.99E-005 mm Hg)
 Log Koa (Koawin est ): 8.882
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000753 
 Octanol/air (Koa) model: 0.000187 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0265 
 Mackay model : 0.0568 
 Octanol/air (Koa) model: 0.0147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 91.6678 E-12 cm3/molecule-sec
 Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.400 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0416 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6829
 Log Koc: 3.834 

 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 = 3.119 (BCF = 1316)
 log Kow used: 4.96 (expkow database)

 Volatilization from Water:
 Henry LC: 2.93E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 376.1 hours (15.67 days)
 Half-Life from Model Lake : 4259 hours (177.5 days)

 Removal In Wastewater Treatment:
 Total removal: 76.41 percent
 Total biodegradation: 0.67 percent
 Total sludge adsorption: 75.71 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0239 2.8 1000 
 Water 4.5 4.32e+003 1000 
 Soil 75.5 8.64e+003 1000 
 Sediment 20 3.89e+004 0 
 Persistence Time: 5.5e+003 hr

Click to predict properties on the Chemicalize site

Chlorpyrifos C9H11Cl3NO3PS structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Vapor Pressure:

Experimental Solubility:

Appearance:

Stability:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Drug Status:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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