Home Page Flashcards UNII:9Y6HP0HYA8 C14H14NO4PS structure - Flashcards

UNII:9Y6HP0HYA8 C14H14NO4PS structure – Flashcards

Flashcard maker : Patrick Marsh

Contents

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

Molecular Formula	C₁₄H₁₄NO₄PS
Average mass	323.304 Da
Density	1.3±0.1 g/cm³
Boiling Point	434.5±47.0 °C at 760 mmHg
Flash Point	216.6±29.3 °C
Molar Refractivity	84.0±0.4 cm³
Polarizability	33.3±0.5 10^-24cm³
Surface Tension	59.0±5.0 dyne/cm
Molar Volume	241.1±5.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  36 °C Jean-Claude Bradley Open Melting Point Dataset 18297
- Experimental Solubility:
  
  Insoluble NIOSH TB1925000

Miscellaneous

Appearance:

Yellow solid with an aromatic odor. [pesticide] [Note: A brown liquid above 97F.] NIOSH TB1925000
First-Aid:

Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TB1925000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TB1925000

Symptoms:

Irritation eyes, skin; miosis, lacrimation (discharge of tears); rhinorrhea (discharge of thin mucus); headache; chest tightness, wheezing, laryngeal spasm; salivation; cyanosis; anorexia, nausea, abd
ominal cramps, diarrhea; paralysis, convulsions; low blood pressure, cardiac irregularities NIOSH TB1925000

Target Organs:

Eyes, skin, respiratory system, cardiovascular system, central nervous system, blood cholinesterase NIOSH TB1925000
Incompatibility:

Strong oxidizers NIOSH TB1925000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH TB1925000
Exposure Limits:

NIOSH REL : TWA 0.5 mg/m 3 [skin] OSHA PEL : TWA 0.5 mg/m 3 [skin] NIOSH TB1925000

Gas Chromatography

Retention Index (Kovats):

2460 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 2104645; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2425.5 (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: 2104645; 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

2410.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 2104645; Active phase: OV-101; Carrier gas: N2; Substrate: GAs Chrom Q (80-100 mesh); Data type: Normal alkane RI; Authors: Omura, M.; Hashimoto, K.; Ohta, K.; Iio, T.; Ueda, S.; Ando, K.; Fujiu, Y.; Hiraide, H., Effective application of the relative retention time diagram for gas chromatographic analysis of pesticides, J. Agric. Food Chem., 39(12), 1991, 2200-2205.) NIST Spectra nist ri

2448.1 (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: 2104645; 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

2430.6 (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: 2104645; 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

2408.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 2104645; 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

2484 (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: 2104645; 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

2450.8 (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(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 2104645; 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

2460 (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) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 2104645; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.) NIST Spectra nist ri

2453.7 (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: 2104645; 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

2453.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 2104645; 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

2453 (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: 2104645; 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

2458.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 75C =>10C/min =>200C(2min)=5C/min =>250C=> 10C/min =>290C (6.5min); CAS no: 2104645; Active phase: NB-5; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Sasano, R.; Hamada, T.; Kurano, M.; Furuno, M., On-line coupling of solid-phase extraction to gas chromatography with fast solvent vaporization and concentration in an open injector liner. Analysis of pesticides in aqueous samples, J. Chromatogr. A, 896, 2000, 41-49.) NIST Spectra nist ri

2452.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 2104645; 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

2454.1 (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: 2104645; 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

2409 (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: 2104645; 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:	434.5±47.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	66.4±3.0 kJ/mol
Flash Point:	216.6±29.3 °C
Index of Refraction:	1.613
Molar Refractivity:	84.0±0.4 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	3.85
ACD/LogD (pH 5.5):	4.06
ACD/BCF (pH 5.5):	719.94
ACD/KOC (pH 5.5):	3862.36
ACD/LogD (pH 7.4):	4.06
ACD/BCF (pH 7.4):	719.94
ACD/KOC (pH 7.4):	3862.36
Polar Surface Area:	106 Å²
Polarizability:	33.3±0.5 10^-24cm³
Surface Tension:	59.0±5.0 dyne/cm
Molar Volume:	241.1±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) = 4.47
 Log Kow (Exper. database match) = 4.78
 Exper. Ref: Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 420.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): 84.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.09E-006 (Modified Grain method)
 MP (exp database): 36 deg C
 BP (exp database): 215 @ 5 mm Hg deg C
 VP (exp database): 9.50E-07 mm Hg at 25 deg C
 Subcooled liquid VP: 1.22E-006 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): 0.3019
 log Kow used: 4.78 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3.11 mg/L (23 deg C)
 Exper. Ref: KANAZAWA (1980)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.97967 mg/L
 Wat Sol (Exper. database match) = 3.11
 Exper. Ref: KANAZAWA (1980)

 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-008 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.44E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.945E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.78 (exp database)
 Log Kaw used: -4.741 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.521
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4167
 Biowin2 (Non-Linear Model) : 0.0918
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3371 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2778 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3135
 Biowin6 (MITI Non-Linear Model): 0.0005
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0723
 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): 0.000163 Pa (1.22E-006 mm Hg)
 Log Koa (Koawin est ): 9.521
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0184 
 Octanol/air (Koa) model: 0.000815 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.4 
 Mackay model : 0.596 
 Octanol/air (Koa) model: 0.0612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 74.7158 E-12 cm3/molecule-sec
 Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.718 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.179E+004
 Log Koc: 4.071 

 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 = 2.981 (BCF = 956.3)
 log Kow used: 4.78 (expkow database)

 Volatilization from Water:
 Henry LC: 4.44E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2373 hours (98.87 days)
 Half-Life from Model Lake : 2.604E+004 hours (1085 days)

 Removal In Wastewater Treatment:
 Total removal: 69.53 percent
 Total biodegradation: 0.62 percent
 Total sludge adsorption: 68.91 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 0.115 3.44 1000 
 Water 13.3 900 1000 
 Soil 67.9 1.8e+003 1000 
 Sediment 18.7 8.1e+003 0 
 Persistence Time: 1.32e+003 hr

Click to predict properties on the Chemicalize site

UNII:9Y6HP0HYA8 C14H14NO4PS structure – Flashcards

Experimental Melting Point:

Experimental Solubility:

Appearance:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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