Home Page Flashcards Napropamide [WSSA, JMAF] C17H21NO2 structure - Flashcards

Napropamide [WSSA, JMAF] C17H21NO2 structure – Flashcards

Flashcard maker : Collin Foley

Contents

Experimental Melting Point:
Experimental Solubility:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₇H₂₁NO₂
Average mass	271.354 Da
Density	1.1±0.1 g/cm³
Boiling Point	430.2±28.0 °C at 760 mmHg
Flash Point	214.0±24.0 °C
Molar Refractivity	82.3±0.3 cm³
Polarizability	32.6±0.5 10^-24cm³
Surface Tension	40.6±3.0 dyne/cm
Molar Volume	251.3±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  75 °C Jean-Claude Bradley Open Melting Point Dataset 17596
  
  72-75 °C LabNetwork LN01300570
- Experimental Solubility:
  
  DMSO:42mg/mL MedChem Express HY-B1972
Miscellaneous
- Bio Activity:
  
  Napropamide is a selective systemic amide herbicide used to control a number of annual grasses and broad-leaved weeds. MedChem Express HY-B1972

Gas Chromatography

Retention Index (Kovats):

2154 (estimated with error: 89) NIST Spectra mainlib_52508, replib_125607, replib_378606

2119 (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: 15299997; 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

2148 (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: 15299997; 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

2160 (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: 15299997; 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):

2106.8 (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: 15299997; 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

2165 (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: 15299997; 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

2148 (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: 15299997; 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

2145.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 15299997; 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

2183 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 4 min; Start time: 1 min; CAS no: 15299997; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Murayama, H.; Mukai, H.; Mitobe, H.; Moriyama, N., Simple method for determining trace pesticides in air using extraction disks, Anal. Sci., 16, 2000, 257-263.) NIST Spectra nist ri

2154.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 75C =>10C/min =>200C(2min)=5C/min =>250C=> 10C/min =>290C (6.5min); CAS no: 15299997; Active phase: NB-5; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Sasano, R.; Hamada, T.; Kurano, M.; Furuno, M., On-line coupling of solid-phase extraction to gas chromatography with fast solvent vaporization and concentration in an open injector liner. Analysis of pesticides in aqueous samples, J. Chromatogr. A, 896, 2000, 41-49.) NIST Spectra nist ri

2139.1 (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: 15299997; 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

2145.4 (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: 15299997; 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

2141.1 (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: 15299997; 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

2143.8 (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: 15299997; 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

2135.3 (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: 15299997; 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

2172.1 (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: 15299997; 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

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

Density:	1.1±0.1 g/cm³
Boiling Point:	430.2±28.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	68.6±3.0 kJ/mol
Flash Point:	214.0±24.0 °C
Index of Refraction:	1.568
Molar Refractivity:	82.3±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	3.24
ACD/LogD (pH 5.5):	3.44
ACD/BCF (pH 5.5):	242.81
ACD/KOC (pH 5.5):	1774.09
ACD/LogD (pH 7.4):	3.44
ACD/BCF (pH 7.4):	242.81
ACD/KOC (pH 7.4):	1774.09
Polar Surface Area:	30 Å²
Polarizability:	32.6±0.5 10^-24cm³
Surface Tension:	40.6±3.0 dyne/cm
Molar Volume:	251.3±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) = 3.33
 Log Kow (Exper. database match) = 3.36
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 399.40 (Adapted Stein & Brown method)
 Melting Pt (deg C): 140.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.89E-006 (Modified Grain method)
 MP (exp database): 75 deg C
 VP (exp database): 1.72E-07 mm Hg at 25 deg C
 Subcooled liquid VP: 5.37E-007 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): 24.24
 log Kow used: 3.36 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 73 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11.619 mg/L
 Wat Sol (Exper. database match) = 73.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.77E-010 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 8.41E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.257E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.36 (exp database)
 Log Kaw used: -7.464 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.824
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9604
 Biowin2 (Non-Linear Model) : 0.9836
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4872 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7388 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3336
 Biowin6 (MITI Non-Linear Model): 0.1914
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5744
 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): 7.16E-005 Pa (5.37E-007 mm Hg)
 Log Koa (Koawin est ): 10.824
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0419 
 Octanol/air (Koa) model: 0.0164 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.602 
 Mackay model : 0.77 
 Octanol/air (Koa) model: 0.567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 232.3993 E-12 cm3/molecule-sec
 Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.552 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.686 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.152E+004
 Log Koc: 4.062 

 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 = 1.887 (BCF = 77.13)
 log Kow used: 3.36 (expkow database)

 Volatilization from Water:
 Henry LC: 8.41E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.147E+006 hours (4.778E+004 days)
 Half-Life from Model Lake : 1.251E+007 hours (5.213E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 10.22 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 10.06 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 0.00568 1.1 1000 
 Water 12.6 900 1000 
 Soil 86.7 1.8e+003 1000 
 Sediment 0.656 8.1e+003 0 
 Persistence Time: 1.68e+003 hr

Click to predict properties on the Chemicalize site

Napropamide [WSSA, JMAF] C17H21NO2 structure – Flashcards

Experimental Melting Point:

Experimental Solubility:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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