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Propanil C9H9Cl2NO structure – Flashcards

Flashcard maker : Alexander Rose

Contents

Experimental Melting Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Solubility:
Safety:
Drug Status:
Compound Source:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₉H₉Cl₂NO
Average mass	218.080 Da
Density	1.3±0.1 g/cm³
Boiling Point	369.9±32.0 °C at 760 mmHg
Flash Point	177.5±25.1 °C
Molar Refractivity	54.9±0.3 cm³
Polarizability	21.8±0.5 10^-24cm³
Surface Tension	45.2±3.0 dyne/cm
Molar Volume	162.9±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  92 °C Jean-Claude Bradley Open Melting Point Dataset 21599
  
  92 °C Biosynth Q-201627
  
  90-92 °C LabNetwork LN01165737
- Experimental Flash Point:
  
  100 °C Biosynth Q-201627
- Experimental Gravity:
  
  100 g/mL Biosynth Q-201627
- Experimental Solubility:
  
  -3.00 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
Miscellaneous
- Safety:
  
  GHS07; GHS09 Biosynth Q-201627
  
  H302; H400 Biosynth Q-201627
  
  P273 Biosynth Q-201627
  
  Warning Biosynth Q-201627
- Drug Status:
  
  agricultural use Microsource
  [00330027]
- Compound Source:
  
  synthetic Microsource
  [00330027]

Gas Chromatography

Retention Index (Kovats):

1752 (estimated with error: 89) NIST Spectra mainlib_118971, replib_52410, replib_378645

1826 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 170 C; CAS no: 709988; Active phase: SE-30; Substrate: Cromaton N-AW-DMCS; Data type: Kovats RI; Authors: Sharif’yanova, L.N.; Vigdergauz, M.S., Gas-chromatographic studies of aliphatic carboxylic-acid anilides, Zh. Anal. Khim., 36(11), 1981, 1589-1593, In original 2206-2210.) NIST Spectra nist ri

1874 (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: 709988; 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

Retention Index (Normal Alkane):

1830.5 (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: 709988; 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

1847.7 (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: 709988; 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

1841.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 709988; 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

1876 (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: 709988; 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

1879 (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: 709988; 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

1857 (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: 709988; 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

1874 (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: 709988; 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

1863.3 (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: 709988; 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

1868.9 (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: 709988; 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

1853.7 (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: 709988; 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

1862.2 (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: 709988; 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

1835.4 (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: 709988; 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

1859.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -; 130 0C (1 min) ^ 2.3 0C/min -; 270 0C (20 min); CAS no: 709988; 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:	1.3±0.1 g/cm³
Boiling Point:	369.9±32.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization:	61.7±3.0 kJ/mol
Flash Point:	177.5±25.1 °C
Index of Refraction:	1.590
Molar Refractivity:	54.9±0.3 cm³
#H bond acceptors:	2
#H bond donors:	1
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	3.18
ACD/LogD (pH 5.5):	3.34
ACD/BCF (pH 5.5):	203.47
ACD/KOC (pH 5.5):	1563.27
ACD/LogD (pH 7.4):	3.34
ACD/BCF (pH 7.4):	203.47
ACD/KOC (pH 7.4):	1563.27
Polar Surface Area:	29 Å²
Polarizability:	21.8±0.5 10^-24cm³
Surface Tension:	45.2±3.0 dyne/cm
Molar Volume:	162.9±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) = 2.88
 Log Kow (Exper. database match) = 3.07
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 354.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 130.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.82E-005 (Modified Grain method)
 MP (exp database): 92 deg C
 BP (exp database): 351 deg C
 VP (exp database): 9.08E-07 mm Hg at 25 deg C
 Subcooled liquid VP: 4.18E-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): 84.18
 log Kow used: 3.07 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 152 mg/L (25 deg C)
 Exper. Ref: USDA PESTICIDE PROP DATABASE

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 144.13 mg/L
 Wat Sol (Exper. database match) = 152.00
 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 : 4.50E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.71E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.613E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.07 (exp database)
 Log Kaw used: -6.155 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.225
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4890
 Biowin2 (Non-Linear Model) : 0.1934
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2498 (months )
 Biowin4 (Primary Survey Model) : 3.4078 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2768
 Biowin6 (MITI Non-Linear Model): 0.0749
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8762
 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): 0.000557 Pa (4.18E-006 mm Hg)
 Log Koa (Koawin est ): 9.225
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00538 
 Octanol/air (Koa) model: 0.000412 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.163 
 Mackay model : 0.301 
 Octanol/air (Koa) model: 0.0319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.7811 E-12 cm3/molecule-sec
 Half-Life = 2.829 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 33.945 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.232 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 197.2
 Log Koc: 2.295 

 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 = 1.664 (BCF = 46.12)
 log Kow used: 3.07 (expkow database)

 Volatilization from Water:
 Henry LC: 1.71E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 5.056E+004 hours (2107 days)
 Half-Life from Model Lake : 5.517E+005 hours (2.299E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 6.33 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.20 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 0.0786 67.9 1000 
 Water 10.8 1.44e+003 1000 
 Soil 88.8 2.88e+003 1000 
 Sediment 0.32 1.3e+004 0 
 Persistence Time: 2.56e+003 hr

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Propanil C9H9Cl2NO structure – Flashcards

Experimental Melting Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Solubility:

Safety:

Drug Status:

Compound Source:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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