Home Page Flashcards propazine C9H16ClN5 structure - Flashcards

propazine C9H16ClN5 structure – Flashcards

Flashcard maker : Deacon Kirby

Contents

Experimental Melting Point:
Drug Status:
Compound Source:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₉H₁₆ClN₅
Average mass	229.710 Da
Density	1.2±0.1 g/cm³
Boiling Point	373.1±25.0 °C at 760 mmHg
Flash Point	179.4±23.2 °C
Molar Refractivity	63.1±0.3 cm³
Polarizability	25.0±0.5 10^-24cm³
Surface Tension	50.3±3.0 dyne/cm
Molar Volume	186.7±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  213 °C Jean-Claude Bradley Open Melting Point Dataset 21598
Miscellaneous
- Drug Status:
  
  agricultural use Microsource
  [00330026]
- Compound Source:
  
  synthetic Microsource
  [00330026]

Gas Chromatography

Retention Index (Kovats):

1753.88 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.256 mm; Column length: 30 m; Column type: Capillary; Start T: 190 C; CAS no: 139402; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Antonovic, D.G.; Boncic-Caricic, G.A., Gas chromatographic retention indices for N-substituted amino s-triazines on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 59(12), 1994, 993-996., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.256 mm; Column length: 30 m; Column type: Capillary; Start T: 190 C; CAS no: 139402; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.Z.; Antonovic, D.; Jovanovic, B.Z., Gas chromatographic retention indices for N-substituted amino s-triazines on capillary columns. Part V. Temperature dependence of the retention index, J. Serb. Chem. Soc., 68(11), 2003, 825-831.) NIST Spectra nist ri

1767.32 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.256 mm; Column length: 30 m; Column type: Capillary; Start T: 210 C; CAS no: 139402; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Antonovic, D.G.; Boncic-Caricic, G.A., Gas chromatographic retention indices for N-substituted amino s-triazines on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 59(12), 1994, 993-996.) NIST Spectra nist ri

1777.68 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.256 mm; Column length: 30 m; Column type: Capillary; Start T: 230 C; CAS no: 139402; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Antonovic, D.G.; Boncic-Caricic, G.A., Gas chromatographic retention indices for N-substituted amino s-triazines on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 59(12), 1994, 993-996.) NIST Spectra nist ri

1735 (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: 139402; 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 mainlib_59468, replib_125480, replib_378647, replib_331684, nist ri

1733 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.24 mm; Column length: 69.7 m; Column type: Capillary; Start T: 190 C; CAS no: 139402; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Matisova, E.; Krupcik, J.; Liska, O.; Szentivanyi, N., Qualitative analysis of multi-component s-triazine herbicides by gas-liquid chromatography, J. Chromatogr., 169, 1979, 261-269., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 463 K; CAS no: 139402; Active phase: OV-101; Data type: Kovats RI; Authors: Valko, K.; Lopata, A., Applicability of Gas-Liquid Chromatography in Determining Liquid-Liquid Partition Data, J. Chromatogr., 252, 1982, 77-90.) NIST Spectra nist ri

1763.13 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 190 C; CAS no: 139402; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Antonovic, D.G.; Boncic-Caricic, G.A., Gas chromatographic retention indices for N-substituted amino s-triazines on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 59(12), 1994, 993-996., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 190 C; CAS no: 139402; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.Z.; Antonovic, D.; Jovanovic, B.Z., Gas chromatographic retention indices for N-substituted amino s-triazines on capillary columns. Part V. Temperature dependence of the retention index, J. Serb. Chem. Soc., 68(11), 2003, 825-831.) NIST Spectra nist ri

1776.59 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 210 C; CAS no: 139402; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Antonovic, D.G.; Boncic-Caricic, G.A., Gas chromatographic retention indices for N-substituted amino s-triazines on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 59(12), 1994, 993-996.) NIST Spectra nist ri

1770 (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: 139402; 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

2633 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1.4 m; Column type: Packed; Start T: 215 C; CAS no: 139402; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Pacakova, V.; Nemec, I., Gas chromatographic, spectrophotometric and electrochemical behaviour of subsitituted s-triazines, J. Chromatogr., 148, 1978, 273-281., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Packed; Start T: 215 C; CAS no: 139402; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Leclercq, P.A.; Pacakova, V., Gas Chromatography and Mass Spectrometry of Bis(alkylamino)-s-triazines, J. Chromatogr., 178, 1979, 193-207.) NIST Spectra nist ri

2659 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1.3 m; Column type: Packed; Start T: 190 C; CAS no: 139402; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Matisova, E.; Krupcik, J.; Liska, O.; Szentivanyi, N., Qualitative analysis of multi-component s-triazine herbicides by gas-liquid chromatography, J. Chromatogr., 169, 1979, 261-269.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1731.2 (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: 139402; 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

1728.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 150 C; End T: 210 C; CAS no: 139402; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Pardue, J.R., Multiresidue method for the chromatographic determination of triazine herbicides and their metabolites in raw agricultural products, J. AOAC Int., 78(3), 1995, 856-862.) NIST Spectra nist ri

1706 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 139402; 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

1739.4 (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: 139402; 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

1726.6 (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: 139402; 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

1727.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2.1 m; Column type: Packed; Heat rate: 6 K/min; Start T: 190 C; End T: 240 C; End time: 8 min; Start time: 3 min; CAS no: 139402; Active phase: OV-1; Carrier gas: He; Substrate: Gas-Chrom Q (100-120 mesh); Data type: Normal alkane RI; Authors: Bailey, R.; LeBel, G.; Lawrence, J.F., Gas-Liquid Chromatography of Triazine Herbicides as Heptafluorobutyryl Derivatives and Some Applications to Analysis in Foods, J. Chromatogr., 161, 1978, 251-257.) NIST Spectra nist ri

1759 (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: 139402; 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

1749.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 139402; 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

1752.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2min) =>15C/min =>190C(4min) => 10C/min => 290C(6min); CAS no: 139402; 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

1742.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 139402; 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

1756.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.5 min) ^ 30 C/min -> 180 C ^ 10 C/min -> 275 C (15 min); CAS no: 139402; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dabrowski, L.; Giergielewicz-Mozajska, H.; Biziuk, M.; Gaca, J.; Namiesnik, J., Some aspects of the analysis of environmental pollutants in sediments using pressurized liquid extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 957, 2002, 59-67.) NIST Spectra nist ri

1742.4 (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: 139402; 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

1737.5 (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: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 139402; 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

1759.8 (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: 150 C; End T: 275 C; End time: 3 min; Start time: 5 min; CAS no: 139402; 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

1745.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C 92 min) ^ 40 0C/min -> 60 0C ^ 4 0C/min -> 310 0C (10 min); CAS no: 139402; 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

1744.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 75 0C (0.67 min) ^ 10 0C/min -> 140 0C ^ 5 0C/min -> 250 0C (1 min) ^ 20 0C/min -> 320 0C (5 min); CAS no: 139402; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Olson, N.L.; Carrell, R.; Cummings, R.; Rieck, R.; Reimer, S., Atomic emission detection for gas chromatographic analysis of nitrogen-containing herbicides in water, J. AOAC Int., 78(6), 1995, 1464-1473.) NIST Spectra nist ri

1741.2 (Program type: Complex; Column… (show more) class: Semi-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; hold at 150 0C for 1 min; 150 – 205 0C at 3 deg/min; 205 – 260 0C at 10 deg/min; 23 min at 260 0C; CAS no: 139402; Active phase: HP-5; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J.; Heberer, Th., Automated recognition of target compounds at low levels in environmental samples by means of capillary gas chromatography-mass spectrometry with dedicated mass spectral libraries and the macro program AUTARG. II. Application to pesticides in the groundwater samples, J. Chromatogr., 653, 1993, 55-62.) NIST Spectra nist ri

1757.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 139402; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri

Retention Index (Linear):

1756 (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: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 139402; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

1761 (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: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 139402; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

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

Density:	1.2±0.1 g/cm³
Boiling Point:	373.1±25.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization:	62.0±3.0 kJ/mol
Flash Point:	179.4±23.2 °C
Index of Refraction:	1.591
Molar Refractivity:	63.1±0.3 cm³
#H bond acceptors:	5
#H bond donors:	2
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.98
ACD/LogD (pH 5.5):	2.97
ACD/BCF (pH 5.5):	107.43
ACD/KOC (pH 5.5):	989.37
ACD/LogD (pH 7.4):	2.98
ACD/BCF (pH 7.4):	107.56
ACD/KOC (pH 7.4):	990.50
Polar Surface Area:	63 Å²
Polarizability:	25.0±0.5 10^-24cm³
Surface Tension:	50.3±3.0 dyne/cm
Molar Volume:	186.7±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) = 3.24
 Log Kow (Exper. database match) = 2.93
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 318.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 115.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.29E-006 (Modified Grain method)
 MP (exp database): 213 deg C
 VP (exp database): 1.31E-07 mm Hg at 25 deg C
 Subcooled liquid VP: 9.48E-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): 96.08
 log Kow used: 2.93 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 8.6 mg/L (22 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 23.321 mg/L
 Wat Sol (Exper. database match) = 8.60
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.94E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.60E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.293E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.93 (exp database)
 Log Kaw used: -6.726 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.656
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0022
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9692 (months )
 Biowin4 (Primary Survey Model) : 3.0767 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2634
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8501
 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): 0.00126 Pa (9.48E-006 mm Hg)
 Log Koa (Koawin est ): 9.656
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00237 
 Octanol/air (Koa) model: 0.00111 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.079 
 Mackay model : 0.16 
 Octanol/air (Koa) model: 0.0817 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 36.8707 E-12 cm3/molecule-sec
 Half-Life = 0.290 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.481 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 356.2
 Log Koc: 2.552 

 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 = 1.236 (BCF = 17.22)
 log Kow used: 2.93 (expkow database)

 Volatilization from Water:
 Henry LC: 4.6E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.929E+005 hours (8038 days)
 Half-Life from Model Lake : 2.105E+006 hours (8.769E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 5.14 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.02 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 0.0214 6.96 1000 
 Water 11.7 1.44e+003 1000 
 Soil 88.1 2.88e+003 1000 
 Sediment 0.248 1.3e+004 0 
 Persistence Time: 2.45e+003 hr

Click to predict properties on the Chemicalize site

1-Click Docking
1-Click Scaffold Hop

propazine C9H16ClN5 structure – Flashcards

Experimental Melting Point:

Drug Status:

Compound Source:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards