Home Page Flashcards azinphos-methyl C10H12N3O3PS2 structure - Flashcards

azinphos-methyl C10H12N3O3PS2 structure – Flashcards

Flashcard maker : Sam Arent

Contents

Experimental Melting Point:
Experimental Solubility:
Appearance:
Stability:
Toxicity:
Safety:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
Drug Status:
Retention Index (Normal Alkane):

Molecular Formula	C₁₀H₁₂N₃O₃PS₂
Average mass	317.324 Da
Density	1.5±0.1 g/cm³
Boiling Point	421.3±55.0 °C at 760 mmHg
Flash Point	208.6±31.5 °C
Molar Refractivity	78.8±0.5 cm³
Polarizability	31.3±0.5 10^-24cm³
Surface Tension	61.0±7.0 dyne/cm
Molar Volume	209.0±7.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

72 °C Oxford University Chemical Safety Data (No longer updated) More details

72 °C Jean-Claude Bradley Open Melting Point Dataset 16034

73 °C Jean-Claude Bradley Open Melting Point Dataset 22159

Experimental Solubility:

0.003% NIOSH TE1925000

Miscellaneous

Appearance:

brown waxy solid or colourless to yellow crystals Oxford University Chemical Safety Data (No longer updated) More details

Colorless crystals or a brown, waxy solid. [insecticide] NIOSH TE1925000
Stability:

Stable. Incompatible with strong oxidizing agents.Hydrolyzed by water, acids, alkalies. Oxford University Chemical Safety Data (No longer updated) More details
Toxicity:

ORL-RAT LD50 7 mg kg-1, SKN-RAT LD50 200 mg kg-1, IPR-RAT LD50 4.9 mg kg-1, SKN-MUS LD50 65 mg kg-1, ORL-BWD LD50 8 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
Safety:

Safety glasses, good ventilation, gloves.Take precautions to avoid skin contact. Oxford University Chemical Safety Data (No longer updated) More details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 TE1925000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TE1925000

Symptoms:

Miosis; ache eyes; blurred vision, lacrimation (discharge of tears), rhinorrhea (discharge of thin mucus); headache; tightness chest, wheezing, laryngeal spasm; salivation; cyanosis; anorexia; nausea,
vomiting, diarrhea; sweating; twitching, paralysis, convulsions; low blood pressure, cardiac irregularities NIOSH TE1925000

Target Organs:

respiratory system, central nervous system, cardiovascular system, blood cholinesterase NIOSH TE1925000
Incompatibility:

Strong oxidizers, acids NIOSH TE1925000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Quick drench NIOSH TE1925000
Exposure Limits:

NIOSH REL : TWA 0.2 mg/m 3 [skin] OSHA PEL : TWA 0.2 mg/m 3 [skin] NIOSH TE1925000
Drug Status:

agricultural use Microsource
[00330013]

Gas Chromatography

Retention Index (Normal Alkane):

2521.6 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 80 0C (0.5 min) ^ 25 0C/min -> 185 0C ^ 5 0C/min -> 225 0C (3 min); CAS no: 86500; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Szeto, S.Y.; Price, P.M., Persistence of pesticide residues in mineral and organic soils in the Fraser Valley of British Columbia, J. Agric. Food Chem., 39(9), 1991, 1679-1684.) NIST Spectra nist ri

2464.2 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 86500; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri

2494.1 (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: 86500; 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

2525.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 86500; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri

2538.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2min) =>15C/min =>190C(4min) => 10C/min => 290C(6min); CAS no: 86500; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goncalves, C.; Alpendurada, M.F., Solid-phase micro-extraction-gas chromatography-(tandem) mass spectrometry as a tool for pesticide residue analysis in water samples at high sensitivity and selectivity with confirmation capabilities, J. Chromatogr. A, 1026, 2004, 239-250.) NIST Spectra nist ri

2526.8 (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: 86500; 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

2513.2 (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: 86500; 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

2494.5 (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: 25 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 4 min; CAS no: 86500; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sanchez-Brunete, C.; Albero, B.; Miguel, E.; Tadeo, J.L., Determination of insecticides in honey by matrix solid-phase dispersion and gas chromatography with nitrogen-phosphorus detection and mass spectrometric confirmation, J. AOAC Int., 85(1), 2002, 128-133.) NIST Spectra nist ri

2512.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 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: 86500; 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

2514.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 86500; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri

2543.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (3 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 275 0C (25 min); CAS no: 86500; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lehotay, S.J., Analysis of pesticide residues in mixed fruit and vegetable extracts by direct sample introduction/gas chromatography/tandem mass spectrometry, J. AOAC Int., 83(3), 2000, 680-697.) NIST Spectra nist ri

2532.2 (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(0.5min) =>10C/min=>270C(0.1min) =>25C/min =>290C(2min); CAS no: 86500; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soleas, G.J.; Yan, J.; Hom, K.; Goldberg, D.M., Multiresidue analysis of seventeen pesticides in wine by gas chromatography with mass-selective detection, J. Chromatogr. A, 882, 2000, 205-212.) NIST Spectra nist ri

2507.8 (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: 86500; 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

2508 (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: 86500; 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

2541.2 (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: 125 C; End T: 250 C; End time: 10 min; Start time: 10 min; CAS no: 86500; 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

2524.7 (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: 86500; 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

2539.1 (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: 86500; 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

2524.3 (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: 86500; 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

2519.8 (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: 86500; 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

2529.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 80 C; End T: 280 C; CAS no: 86500; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kwakman, P.J.M.; Vreuls, J.J.; Brinkman, U.A.Th.; Ghijsen, R.T., Determination of organophosphorus pesticides in aqueous samples by on-line membrane disk extraction and capillary gas chromatography, Chromatographia, 34(1/2), 1992, 41-47.) 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:	421.3±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	67.5±3.0 kJ/mol
Flash Point:	208.6±31.5 °C
Index of Refraction:	1.678
Molar Refractivity:	78.8±0.5 cm³
#H bond acceptors:	6
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.54
ACD/LogD (pH 5.5):	3.01
ACD/BCF (pH 5.5):	114.63
ACD/KOC (pH 5.5):	1036.71
ACD/LogD (pH 7.4):	3.01
ACD/BCF (pH 7.4):	114.63
ACD/KOC (pH 7.4):	1036.71
Polar Surface Area:	131 Å²
Polarizability:	31.3±0.5 10^-24cm³
Surface Tension:	61.0±7.0 dyne/cm
Molar Volume:	209.0±7.0 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) = 2.53
 Log Kow (Exper. database match) = 2.75
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 454.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): 87.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method)
 MP (exp database): 73 deg C
 VP (exp database): 1.60E-06 mm Hg at 20 deg C
 Subcooled liquid VP: 4.77E-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): 43.54
 log Kow used: 2.75 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 20.9 mg/L (20 deg C)
 Exper. Ref: BOWMAN,BT & SANS,WW (1983)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 154.28 mg/L
 Wat Sol (Exper. database match) = 20.90
 Exper. Ref: BOWMAN,BT & SANS,WW (1983)

 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 : 2.86E-010 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.39E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.275E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.75 (exp database)
 Log Kaw used: -6.010 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.760
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9104
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6517 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.8553 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0059
 Biowin6 (MITI Non-Linear Model): 0.0104
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8482
 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): 0.000636 Pa (4.77E-006 mm Hg)
 Log Koa (Koawin est ): 8.760
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00472 
 Octanol/air (Koa) model: 0.000141 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.146 
 Mackay model : 0.274 
 Octanol/air (Koa) model: 0.0112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 152.4044 E-12 cm3/molecule-sec
 Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.842 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 69.71
 Log Koc: 1.843 

 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 = 1.418 (BCF = 26.15)
 log Kow used: 2.75 (expkow database)

 Volatilization from Water:
 Henry LC: 2.39E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 4.364E+004 hours (1818 days)
 Half-Life from Model Lake : 4.762E+005 hours (1.984E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 4.05 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.94 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 0.0651 1.68 1000 
 Water 19.7 900 1000 
 Soil 80 1.8e+003 1000 
 Sediment 0.262 8.1e+003 0 
 Persistence Time: 1.07e+003 hr

Click to predict properties on the Chemicalize site

azinphos-methyl C10H12N3O3PS2 structure – Flashcards

Experimental Melting Point:

Experimental Solubility:

Appearance:

Stability:

Toxicity:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Drug Status:

Retention Index (Normal Alkane):

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