semeron C8H15N5S structure

Flashcard maker : Lily Taylor

C8H15N5S structure
Molecular Formula C8H15N5S
Average mass 213.303 Da
Density 1.2±0.1 g/cm3
Boiling Point 385.6±25.0 °C at 760 mmHg
Flash Point 187.0±23.2 °C
Molar Refractivity 58.6±0.4 cm3
Polarizability 23.2±0.5 10-24cm3
Surface Tension 56.4±5.0 dyne/cm
Molar Volume 180.2±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      85 °C Jean-Claude Bradley Open Melting Point Dataset 18703
  • Gas Chromatography
    • Retention Index (Kovats):

      1784 (estimated with error: 89) NIST Spectra mainlib_291906, replib_52507, replib_290145, replib_318650
      1815 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 1014693; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1827 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 1014693; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1836 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 1014693; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1848 (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: 1014693; 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: 1014693; 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
      2868 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1.4 m; Column type: Packed; Start T: 215 C; CAS no: 1014693; 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: 1014693; 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
      2889 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1.3 m; Column type: Packed; Start T: 190 C; CAS no: 1014693; 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):

      1832.7 (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: 1014693; 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
      1852.2 (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: 1014693; 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
      1853.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 1014693; 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
      1859.6 (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: 1014693; 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
      1857.7 (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: 1014693; 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
      1832.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 1014693; 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
      1848.2 (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: 1014693; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 385.6±25.0 °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: 187.0±23.2 °C
Index of Refraction: 1.564
Molar Refractivity: 58.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 64.46
ACD/KOC (pH 5.5): 679.71
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.75
ACD/KOC (pH 7.4): 703.87
Polar Surface Area: 88 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 180.2±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) = 2.82
 Log Kow (Exper. database match) = 2.38
 Exper. Ref: Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 329.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 122.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.61E-005 (Modified Grain method)
 MP (exp database): 85 deg C
 BP (exp database): 345 deg C
 VP (exp database): 9.98E-07 mm Hg at 20 deg C
 Subcooled liquid VP: 3.91E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 346.4
 log Kow used: 2.38 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 580 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 296.51 mg/L
 Wat Sol (Exper. database match) = 580.00
 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 : 5.16E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.83E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.735E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.38 (exp database)
 Log Kaw used: -7.705 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.085
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1880
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2120 (months )
 Biowin4 (Primary Survey Model) : 3.2657 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1700
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2819
 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): 0.000521 Pa (3.91E-006 mm Hg)
 Log Koa (Koawin est ): 10.085
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00575 
 Octanol/air (Koa) model: 0.00299 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.172 
 Mackay model : 0.315 
 Octanol/air (Koa) model: 0.193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.9494 E-12 cm3/molecule-sec
 Half-Life = 0.511 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.127 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 241.4
 Log Koc: 2.383 

 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 = 0.813 (BCF = 6.495)
 log Kow used: 2.38 (expkow database)

 Volatilization from Water:
 Henry LC: 4.83E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.77E+006 hours (7.377E+004 days)
 Half-Life from Model Lake : 1.931E+007 hours (8.047E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.80 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.70 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 0.0029 12.3 1000 
 Water 16.3 1.44e+003 1000 
 Soil 83.6 2.88e+003 1000 
 Sediment 0.112 1.3e+004 0 
 Persistence Time: 2.25e+003 hr




 

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