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Linuron C9H10Cl2N2O2 structure – Flashcards

Flashcard maker : Dennis Jennings

Contents

Experimental Melting Point:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₉H₁₀Cl₂N₂O₂
Average mass	249.094 Da
Density	1.4±0.1 g/cm³
Boiling Point
Flash Point
Molar Refractivity	60.4±0.3 cm³
Polarizability	24.0±0.5 10^-24cm³
Surface Tension	49.3±3.0 dyne/cm
Molar Volume	176.5±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  93.5 °C Jean-Claude Bradley Open Melting Point Dataset 17313
  
  93 °C Jean-Claude Bradley Open Melting Point Dataset 19972

Gas Chromatography

Retention Index (Kovats):

1878 (estimated with error: 89) NIST Spectra mainlib_59461, replib_119003, replib_157298

1927 (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: 330552; 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

1952 (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: 330552; 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

1960 (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: 330552; 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):

1931.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 55 C; End T: 210 C; End time: 30 min; Start time: 2 min; CAS no: 330552; Active phase: DB-1; Data type: Normal alkane RI; Authors: Albanis, T.A.; Hela, D.G., Multi-residue pesticide analysis in environmental water samples using solid-phase extraction discs and gas chromatography with flame thermionic and mass-selective detection, J. Chromatogr. A, 707, 1995, 283-292.) NIST Spectra nist ri

1921.4 (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: 330552; 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

1918.6 (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: 330552; 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

1918.3 (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: 330552; 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

1921.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 330552; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri

1952 (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: 330552; 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

1946.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 330552; 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

1940.9 (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: 330552; 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

1963.6 (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: 330552; 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

1938.4 (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: 330552; 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

1931.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 330552; 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

1931.7 (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: 330552; 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

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

Density:	1.4±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.600
Molar Refractivity:	60.4±0.3 cm³
#H bond acceptors:	4
#H bond donors:	1
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	3.20
ACD/LogD (pH 5.5):	3.08
ACD/BCF (pH 5.5):	129.00
ACD/KOC (pH 5.5):	1128.14
ACD/LogD (pH 7.4):	3.08
ACD/BCF (pH 7.4):	128.99
ACD/KOC (pH 7.4):	1128.12
Polar Surface Area:	42 Å²
Polarizability:	24.0±0.5 10^-24cm³
Surface Tension:	49.3±3.0 dyne/cm
Molar Volume:	176.5±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) = 2.91
 Log Kow (Exper. database match) = 3.20
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 365.91 (Adapted Stein & Brown method)
 Melting Pt (deg C): 137.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.21E-005 (Modified Grain method)
 MP (exp database): 93 deg C
 VP (exp database): 1.43E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 6.73E-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): 44.27
 log Kow used: 3.20 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 75 mg/L (25 deg C)
 Exper. Ref: USDA PESTICIDE PROP DATABASE

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 81.998 mg/L
 Wat Sol (Exper. database match) = 75.00
 Exper. Ref: USDA PESTICIDE PROP DATABASE

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.15E-008 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 6.25E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.959E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.20 (exp database)
 Log Kaw used: -6.593 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.793
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2641
 Biowin2 (Non-Linear Model) : 0.0104
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2355 (months )
 Biowin4 (Primary Survey Model) : 3.1577 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0089
 Biowin6 (MITI Non-Linear Model): 0.0090
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4139
 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): 0.000897 Pa (6.73E-006 mm Hg)
 Log Koa (Koawin est ): 9.793
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00334 
 Octanol/air (Koa) model: 0.00152 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.108 
 Mackay model : 0.211 
 Octanol/air (Koa) model: 0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.3436 E-12 cm3/molecule-sec
 Half-Life = 1.034 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.409 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 349.8
 Log Koc: 2.544 

 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 = 1.764 (BCF = 58.08)
 log Kow used: 3.20 (expkow database)

 Volatilization from Water:
 Henry LC: 6.25E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.479E+005 hours (6160 days)
 Half-Life from Model Lake : 1.613E+006 hours (6.721E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 7.80 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.66 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 0.0293 24.8 1000 
 Water 10.2 1.44e+003 1000 
 Soil 89.3 2.88e+003 1000 
 Sediment 0.415 1.3e+004 0 
 Persistence Time: 2.65e+003 hr

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Linuron C9H10Cl2N2O2 structure – Flashcards

Experimental Melting Point:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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