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Prometon C10H19N5O structure – Flashcards

Flashcard maker : Noel Macdonald

Contents

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

Molecular Formula	C₁₀H₁₉N₅O
Average mass	225.291 Da
Density	1.1±0.1 g/cm³
Boiling Point	359.0±25.0 °C at 760 mmHg
Flash Point	170.9±23.2 °C
Molar Refractivity	64.9±0.3 cm³
Polarizability	25.7±0.5 10^-24cm³
Surface Tension	46.1±3.0 dyne/cm
Molar Volume	198.8±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  91.5 °C Jean-Claude Bradley Open Melting Point Dataset 21604
Miscellaneous
- Drug Status:
  
  agricultural use Microsource
  [00330034]
- Compound Source:
  
  synthetic Microsource
  [00330034]

Gas Chromatography

Retention Index (Kovats):

1744 (estimated with error: 89) NIST Spectra mainlib_125534, replib_141635, replib_59466, replib_378642, replib_334640

2539 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1.4 m; Column type: Packed; Start T: 215 C; CAS no: 1610180; 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: 1610180; 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

2570 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1.3 m; Column type: Packed; Start T: 190 C; CAS no: 1610180; 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):

1715.3 (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: 1610180; 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

1704 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1610180; 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

1728.9 (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: 1610180; 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

1718.5 (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: 1610180; 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

1708.7 (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: 1610180; 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

1714.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 1610180; 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

1724 (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: 1610180; 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

1720.9 (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: 1610180; 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

1744.8 (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: 1610180; 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

1728.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C 92 min) ^ 40 0C/min -> 60 0C ^ 4 0C/min -> 310 0C (10 min); CAS no: 1610180; 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

1727.9 (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: 1610180; 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

1725.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 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: 1610180; 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:	1.1±0.1 g/cm³
Boiling Point:	359.0±25.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization:	60.5±3.0 kJ/mol
Flash Point:	170.9±23.2 °C
Index of Refraction:	1.566
Molar Refractivity:	64.9±0.3 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.91
ACD/LogD (pH 5.5):	2.74
ACD/BCF (pH 5.5):	69.73
ACD/KOC (pH 5.5):	703.38
ACD/LogD (pH 7.4):	2.79
ACD/BCF (pH 7.4):	77.95
ACD/KOC (pH 7.4):	786.30
Polar Surface Area:	72 Å²
Polarizability:	25.7±0.5 10^-24cm³
Surface Tension:	46.1±3.0 dyne/cm
Molar Volume:	198.8±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) = 3.57
 Log Kow (Exper. database match) = 2.99
 Exper. Ref: Finizio,A et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 324.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 119.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000122 (Modified Grain method)
 MP (exp database): 91.5 deg C
 VP (exp database): 2.30E-06 mm Hg at 20 deg C
 Subcooled liquid VP: 1.05E-005 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): 90.19
 log Kow used: 2.99 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 750 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 185.31 mg/L
 Wat Sol (Exper. database match) = 750.00
 Exper. Ref: TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.32E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 3.17E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.010E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.99 (exp database)
 Log Kaw used: -6.887 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.877
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3142
 Biowin2 (Non-Linear Model) : 0.0006
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1274 (months )
 Biowin4 (Primary Survey Model) : 3.3255 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0607
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3493
 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): 0.0014 Pa (1.05E-005 mm Hg)
 Log Koa (Koawin est ): 9.877
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00214 
 Octanol/air (Koa) model: 0.00185 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0718 
 Mackay model : 0.146 
 Octanol/air (Koa) model: 0.129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 37.9310 E-12 cm3/molecule-sec
 Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.384 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 156.5
 Log Koc: 2.195 

 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 = 1.282 (BCF = 19.16)
 log Kow used: 2.99 (expkow database)

 Volatilization from Water:
 Henry LC: 3.17E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.772E+005 hours (1.155E+004 days)
 Half-Life from Model Lake : 3.024E+006 hours (1.26E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 5.61 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.48 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 0.0149 6.77 1000 
 Water 11.2 1.44e+003 1000 
 Soil 88.5 2.88e+003 1000 
 Sediment 0.273 1.3e+004 0 
 Persistence Time: 2.53e+003 hr

Click to predict properties on the Chemicalize site

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Prometon C10H19N5O structure – Flashcards

Experimental Melting Point:

Drug Status:

Compound Source:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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