Home Page Flashcards UNII:VB39B105PO C11H17O4PS2 structure - Flashcards

UNII:VB39B105PO C11H17O4PS2 structure – Flashcards

Flashcard maker : Daphne Armenta

Contents

Appearance:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
Retention Index (Normal Alkane):

Molecular Formula	C₁₁H₁₇O₄PS₂
Average mass	308.354 Da
Density	1.3±0.1 g/cm³
Boiling Point	404.0±47.0 °C at 760 mmHg
Flash Point	198.2±29.3 °C
Molar Refractivity	77.7±0.4 cm³
Polarizability	30.8±0.5 10^-24cm³
Surface Tension	58.1±5.0 dyne/cm
Molar Volume	235.0±5.0 cm³

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

Miscellaneous

Appearance:

Brown liquid or yellow oil. [pesticide] NIOSH TF3850000
First-Aid:

Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TF3850000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TF3850000

Symptoms:

Irritation skin; nausea, vomiting, abdominal cramps, diarrhea, salivation; headache, dizziness, lassitude (weakness, exhaustion); rhinorrhea (discharge of thin mucus), chest tightness; blurred vision,
miosis; cardiac irregular; muscle fasciculation; dyspnea (breathing difficulty) NIOSH TF3850000

Target Organs:

Skin, respiratory system, central nervous system, cardiovascular system, blood cholinesterase NIOSH TF3850000
Incompatibility:

Alkalis NIOSH TF3850000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH TF3850000
Exposure Limits:

NIOSH REL : TWA 0.1 mg/m 3 OSHA PEL ?: none NIOSH TF3850000

Gas Chromatography

Retention Index (Normal Alkane):

2219.3 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 115902; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri

2195.9 (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: 115902; 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

2228.7 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 – 150 0C at 30 deg/min; 2 min at 150 0C; 150 – 205 0C at 3 deg/min; 205 – 240 0C at 10 deg/min; 240 – 260 0C at 2 deg/min; 1 min at 260 0C; CAS no: 115902; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Application of Capillary Gas Chromatography with Mass Selective Detection to Pesticide Residue Analysis, J. Chromatogr., 467, 1989, 85-98.) NIST Spectra nist ri

2204.3 (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: 115902; 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

2214.8 (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: 115902; 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

2224.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 115902; 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

2265 (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: 115902; 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

2247.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 115902; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri

2250.8 (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: 115902; 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

2260.9 (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: 115902; 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

2243 (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: 115902; 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

2276.5 (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: 115902; 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

2223.6 (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: 115902; 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

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

Density:	1.3±0.1 g/cm³
Boiling Point:	404.0±47.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization:	63.0±3.0 kJ/mol
Flash Point:	198.2±29.3 °C
Index of Refraction:	1.576
Molar Refractivity:	77.7±0.4 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	2.23
ACD/LogD (pH 5.5):	2.51
ACD/BCF (pH 5.5):	47.91
ACD/KOC (pH 5.5):	555.20
ACD/LogD (pH 7.4):	2.51
ACD/BCF (pH 7.4):	47.91
ACD/KOC (pH 7.4):	555.20
Polar Surface Area:	106 Å²
Polarizability:	30.8±0.5 10^-24cm³
Surface Tension:	58.1±5.0 dyne/cm
Molar Volume:	235.0±5.0 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) = 2.35
 Log Kow (Exper. database match) = 2.23
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 401.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 69.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.63E-006 (Modified Grain method)
 MP (exp database): < 25 deg C
 BP (exp database): 140 @ 0.01 mm Hg deg C
 VP (exp database): 5.00E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 136.7
 log Kow used: 2.23 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2000 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1999.9 mg/L
 Wat Sol (Exper. database match) = 2000.00
 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 : 1.38E-010 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.01E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.265E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.23 (exp database)
 Log Kaw used: -6.384 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.614
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9147
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6715 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.8682 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0824
 Biowin6 (MITI Non-Linear Model): 0.0209
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7946
 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): 0.00667 Pa (5E-005 mm Hg)
 Log Koa (Koawin est ): 8.614
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00045 
 Octanol/air (Koa) model: 0.000101 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.016 
 Mackay model : 0.0347 
 Octanol/air (Koa) model: 0.00801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 153.4620 E-12 cm3/molecule-sec
 Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.836 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0254 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 959.1
 Log Koc: 2.982 

 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 = 1.017 (BCF = 10.4)
 log Kow used: 2.23 (expkow database)

 Volatilization from Water:
 Henry LC: 1.01E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.018E+005 hours (4241 days)
 Half-Life from Model Lake : 1.111E+006 hours (4.628E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.52 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.42 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 0.0457 1.67 1000 
 Water 23 900 1000 
 Soil 76.8 1.8e+003 1000 
 Sediment 0.121 8.1e+003 0 
 Persistence Time: 1.11e+003 hr

Click to predict properties on the Chemicalize site

UNII:VB39B105PO C11H17O4PS2 structure – Flashcards

Appearance:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Normal Alkane):

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