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TRIBUFOS C12H27OPS3 structure – Flashcards

Flashcard maker : Claire Forth

Contents

Drug Status:
Compound Source:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₂H₂₇OPS₃
Average mass	314.511 Da
Density	1.1±0.1 g/cm³
Boiling Point	407.8±28.0 °C at 760 mmHg
Flash Point	200.4±24.0 °C
Molar Refractivity	88.5±0.3 cm³
Polarizability	35.1±0.5 10^-24cm³
Surface Tension	39.5±3.0 dyne/cm
Molar Volume	292.7±3.0 cm³

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

Miscellaneous
- Drug Status:
  
  agricultural use Microsource
  [00330053]
- Compound Source:
  
  synthetic; DEF Microsource
  [00330053]

Gas Chromatography

Retention Index (Kovats):

2142 (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: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 78488; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri

2188 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 78488; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2143 (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: 78488; 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

2117 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 78488; 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

2143.7 (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: 78488; 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

2185.9 (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: 78488; 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

2156.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 78488; 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

2193 (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: 78488; 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

2167.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 78488; 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

2159.4 (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: 78488; 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

2162.4 (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: 78488; 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

2195.2 (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: 78488; 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

2171 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C 92 min) ^ 40 0C/min -> 60 0C ^ 4 0C/min -> 310 0C (10 min); CAS no: 78488; Active phase: SPB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Draper, W.M., Optimizing nitrogen-phosphorus detector gas chromatography for pesticide analysis, J. Agric. Food Chem., 43, 1995, 2077-2082.) NIST Spectra nist ri

2128.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 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: 78488; 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

2771 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 78488; Active phase: Carbowax 20M; 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

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

Density:	1.1±0.1 g/cm³
Boiling Point:	407.8±28.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization:	63.4±3.0 kJ/mol
Flash Point:	200.4±24.0 °C
Index of Refraction:	1.517
Molar Refractivity:	88.5±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	12
#Rule of 5 Violations:	0

ACD/LogP:	3.23
ACD/LogD (pH 5.5):	3.95
ACD/BCF (pH 5.5):	596.61
ACD/KOC (pH 5.5):	3376.32
ACD/LogD (pH 7.4):	3.95
ACD/BCF (pH 7.4):	596.61
ACD/KOC (pH 7.4):	3376.32
Polar Surface Area:	103 Å²
Polarizability:	35.1±0.5 10^-24cm³
Surface Tension:	39.5±3.0 dyne/cm
Molar Volume:	292.7±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) = 5.75
 Log Kow (Exper. database match) = 5.70
 Exper. Ref: Environ Res Lab (1981)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 391.67 (Adapted Stein & Brown method)
 Melting Pt (deg C): 85.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.32E-005 (Modified Grain method)
 MP (exp database): <-25 deg C
 BP (exp database): 150 @ 0.3 mm Hg deg C
 VP (exp database): 1.38E-05 mm Hg at 0 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.1369
 log Kow used: 5.70 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.3 mg/L (20 deg C)
 Exper. Ref: TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.9781 mg/L
 Wat Sol (Exper. database match) = 2.30
 Exper. Ref: TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.28E-007 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.94E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.990E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.70 (exp database)
 Log Kaw used: -4.920 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.620
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2370
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.5529 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.6665 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3772
 Biowin6 (MITI Non-Linear Model): 0.1825
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4051
 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): 0.00176 Pa (1.32E-005 mm Hg)
 Log Koa (Koawin est ): 10.620
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0017 
 Octanol/air (Koa) model: 0.0102 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.058 
 Mackay model : 0.12 
 Octanol/air (Koa) model: 0.45 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 78.8399 E-12 cm3/molecule-sec
 Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.628 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1888
 Log Koc: 3.276 

 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 = 2.689 (BCF = 488.7)
 log Kow used: 5.70 (expkow database)

 Volatilization from Water:
 Henry LC: 2.94E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3533 hours (147.2 days)
 Half-Life from Model Lake : 3.87E+004 hours (1612 days)

 Removal In Wastewater Treatment:
 Total removal: 90.34 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 89.58 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 0.322 3.26 1000 
 Water 13.9 208 1000 
 Soil 46.6 416 1000 
 Sediment 39.2 1.87e+003 0 
 Persistence Time: 445 hr

Click to predict properties on the Chemicalize site

TRIBUFOS C12H27OPS3 structure – Flashcards

Drug Status:

Compound Source:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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