Home Page Flashcards Captafol C10H9Cl4NO2S structure - Flashcards

Captafol C10H9Cl4NO2S structure – Flashcards

Flashcard maker : Sean Mitchell

Contents

Experimental Melting Point:
Experimental Vapor Pressure:
Experimental Solubility:
Appearance:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₀H₉Cl₄NO₂S
Average mass	349.061 Da
Density	1.6±0.1 g/cm³
Boiling Point	365.7±52.0 °C at 760 mmHg
Flash Point	175.0±30.7 °C
Molar Refractivity	75.6±0.4 cm³
Polarizability	30.0±0.5 10^-24cm³
Surface Tension	60.8±5.0 dyne/cm
Molar Volume	212.8±5.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  160.5 °C Jean-Claude Bradley Open Melting Point Dataset 18198
  
  160-161 °C FooDB FDB008329
- Experimental Vapor Pressure:
  
  0 mmHg NIOSH GW4900000
- Experimental Solubility:
  
  0.0001% NIOSH GW4900000

Miscellaneous

Appearance:

White, crystalline solid with a slight, characteristic pungent odor. [fungicide] [Note: Available commercially as a wettable powder or in liquid form.] NIOSH GW4900000
First-Aid:

Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH GW4900000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH GW4900000

Symptoms:

Irritation eyes, skin, respiratory system; dermatitis, skin sensitization; conjunctivitis; bronchitis, wheezing; diarrhea, vomiting; liver, kidney injury; high blood pressure; in animals: teratogenic
effects; [potential occupational carcinogen] NIOSH GW4900000

Target Organs:

Eyes, skin, respiratory system, central nervous system, liver, kidneys, cardiovascular system Cancer Site [in animals: tumors at many sites] NIOSH GW4900000
Incompatibility:

Acids, acid vapors, strong oxidizers NIOSH GW4900000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH GW4900000
Exposure Limits:

NIOSH REL : Ca TWA 0.1 mg/m 3 [skin] See Appendix A OSHA PEL ?: none NIOSH GW4900000

Gas Chromatography

Retention Index (Kovats):

2381 (estimated with error: 89) NIST Spectra mainlib_60508, mainlib_125551, replib_59594, replib_60155, replib_318571

Retention Index (Normal Alkane):

2337.9 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 2425061; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri

2341.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 2425061; Active phase: OV-101; Carrier gas: N2; Substrate: GAs Chrom Q (80-100 mesh); Data type: Normal alkane RI; Authors: Omura, M.; Hashimoto, K.; Ohta, K.; Iio, T.; Ueda, S.; Ando, K.; Fujiu, Y.; Hiraide, H., Effective application of the relative retention time diagram for gas chromatographic analysis of pesticides, J. Agric. Food Chem., 39(12), 1991, 2200-2205.) NIST Spectra nist ri

2323 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 80 0C (0.5 min) ^ 25 0C/min -> 185 0C ^ 5 0C/min -> 225 0C (3 min); CAS no: 2425061; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Szeto, S.Y.; Price, P.M., Persistence of pesticide residues in mineral and organic soils in the Fraser Valley of British Columbia, J. Agric. Food Chem., 39(9), 1991, 1679-1684.) NIST Spectra nist ri

2337.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 2425061; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri

2386.1 (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: 2425061; 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

2384.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 2425061; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri

2383.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.13 min) ^ 30 C/min -> 150 C ^ 3 C/min -> 205 C ^ 10 C/min -> 250 C (20 min); CAS no: 2425061; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cook, J.; Engel, M.; Wylie, P.; Quimby, B., Multiresidue screening of pesticides in foods using retention time locking, GC-AED, database search, and GC/MS identification, J. AOAC Int., 82(2), 1999, 313-326.) NIST Spectra nist ri

2355.9 (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: 2425061; 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

2382.3 (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: 100 C; End T: 275 C; End time: 2 min; Start time: 5 min; CAS no: 2425061; 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

2381.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 190 0C (14 min) ^ 20 0C/min -> 230 0C (7 min) ^ 20 0C/min -> 250 0C (5 min); CAS no: 2425061; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Sannino, A.; Bandini, M.; Bolzoni, L., Multiresidue determination of 19 fungicides in processed fruits and vegetables by capillary gas chromatography after gel permeation chromatography, J. AOAC Int., 82(5), 1999, 1229-1238.) NIST Spectra nist ri

2380 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -> 150 0C (2 min) ^ 10 0C/min -> 280 0C (20 min); CAS no: 2425061; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86.) NIST Spectra nist ri

2372.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 2425061; 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

2367.3 (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: 2.8 K/min; Start T: 140 C; End T: 270 C; End time: 1 min; Start time: 2 min; CAS no: 2425061; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compounds of environmental concern: III. Organochlorine pesticides, J. Hi. Res. Chromatogr., 15, 1992, 319-328.) NIST Spectra nist ri

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

Density:	1.6±0.1 g/cm³
Boiling Point:	365.7±52.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization:	61.2±3.0 kJ/mol
Flash Point:	175.0±30.7 °C
Index of Refraction:	1.629
Molar Refractivity:	75.6±0.4 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	2.40
ACD/LogD (pH 5.5):	3.12
ACD/BCF (pH 5.5):	138.79
ACD/KOC (pH 5.5):	1188.77
ACD/LogD (pH 7.4):	3.12
ACD/BCF (pH 7.4):	138.79
ACD/KOC (pH 7.4):	1188.77
Polar Surface Area:	63 Å²
Polarizability:	30.0±0.5 10^-24cm³
Surface Tension:	60.8±5.0 dyne/cm
Molar Volume:	212.8±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) = 3.42
 Log Kow (Exper. database match) = 3.80
 Exper. Ref: Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 473.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): 200.12 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.33E-009 (Modified Grain method)
 MP (exp database): 160-161 deg C
 VP (exp database): 1.50E-08 mm Hg at 0 deg C
 Subcooled liquid VP: 1.29E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.569
 log Kow used: 3.80 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.4 mg/L (22 deg C)
 Exper. Ref: WORTHING,CR & WALKER,SB (1987)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 124.26 mg/L
 Wat Sol (Exper. database match) = 1.40
 Exper. Ref: WORTHING,CR & WALKER,SB (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.15E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.859E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.80 (exp database)
 Log Kaw used: -7.056 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.856
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0481
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.5230 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7882 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2283
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0308
 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): 1.72E-005 Pa (1.29E-007 mm Hg)
 Log Koa (Koawin est ): 10.856
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.174 
 Octanol/air (Koa) model: 0.0176 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.863 
 Mackay model : 0.933 
 Octanol/air (Koa) model: 0.585 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 87.6892 E-12 cm3/molecule-sec
 Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.464 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.375 Hrs
 Fraction sorbed to airborne particulates (phi): 0.898 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2736
 Log Koc: 3.437 

 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 = 2.226 (BCF = 168.3)
 log Kow used: 3.80 (expkow database)

 Volatilization from Water:
 Henry LC: 2.15E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.088E+005 hours (2.12E+004 days)
 Half-Life from Model Lake : 5.55E+006 hours (2.313E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 21.84 percent
 Total biodegradation: 0.25 percent
 Total sludge adsorption: 21.58 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 0.00593 0.936 1000 
 Water 5.8 4.32e+003 1000 
 Soil 92.7 8.64e+003 1000 
 Sediment 1.45 3.89e+004 0 
 Persistence Time: 5.35e+003 hr

Click to predict properties on the Chemicalize site

Captafol C10H9Cl4NO2S structure – Flashcards

Experimental Melting Point:

Experimental Vapor Pressure:

Experimental Solubility:

Appearance:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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