Home Page Flashcards Pentachlorophenol C6HCl5O structure - Flashcards

Pentachlorophenol C6HCl5O structure – Flashcards

Flashcard maker : Daniel Jimmerson

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Solubility:
Appearance:
Stability:
Toxicity:
Safety:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
Drug Status:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₆HCl₅O
Average mass	266.336 Da
Density	1.8±0.1 g/cm³
Boiling Point	309.5±0.0 °C at 760 mmHg
Flash Point	133.7±25.9 °C
Molar Refractivity	52.6±0.3 cm³
Polarizability	20.9±0.5 10^-24cm³
Surface Tension	54.8±3.0 dyne/cm
Molar Volume	147.6±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

174 °C Oxford University Chemical Safety Data (No longer updated) More details

174 °C Jean-Claude Bradley Open Melting Point Dataset 16053, 22322, 28403, 28404, 28405, 28406

172.5 °C Jean-Claude Bradley Open Melting Point Dataset 28403, 28404, 28405, 28406

189.5 °C Jean-Claude Bradley Open Melting Point Dataset 28403, 28404, 28405, 28406

188-190 °C LabNetwork LN00196400

Experimental Boiling Point:

588 F (308.8889 °C)
(Decomposes) NIOSH SM6300000

310 °C Oxford University Chemical Safety Data (No longer updated) More details
Experimental Solubility:

0.001% NIOSH SM6300000

Miscellaneous

Appearance:

Colorless to white, crystalline solid with a benzene-like odor. [fungicide] NIOSH SM6300000

odourless white or light brown powder or crystals Oxford University Chemical Safety Data (No longer updated) More details

Stability:

Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
Toxicity:

ORL-RAT LD50 50 mg kg-1, IPR-RAT LD50 56 mg kg-1, SCU-RAT LD50 100 mg kg-1, SKN-RAT LD50 105 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

Danger Biosynth W-104003

GHS06; GHS08; GHS09 Biosynth W-104003

H301; H311; H315; H319; H330; H335; H351; H410 Biosynth W-104003

IRRITANT Matrix Scientific 098437

P260; P273; P280; P284; P301+P310; P305+P351+P338 Biosynth W-104003

Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details

First-Aid:

Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH SM6300000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH SM6300000

Symptoms:

Irritation eyes, nose, throat; sneezing, cough; lassitude (weakness, exhaustion), anorexia, weight loss; sweating; headache, dizziness; nausea, vomiting; dyspnea (breathing difficulty), chest pain; hi
gh fever; dermatitis NIOSH SM6300000

Target Organs:

Eyes, skin, respiratory system, cardiovascular system, liver, kidneys, central nervous system NIOSH SM6300000
Incompatibility:

Strong oxidizers, acids, alkalis NIOSH SM6300000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH SM6300000
Exposure Limits:

NIOSH REL : TWA 0.5 mg/m 3 [skin] OSHA PEL : TWA 0.5 mg/m 3 [skin] NIOSH SM6300000
Drug Status:

agricultural use Microsource
[00330056]

Gas Chromatography

Retention Index (Kovats):

1801 (estimated with error: 89) NIST Spectra mainlib_249497, replib_104250, replib_230790, replib_333391

1752 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 87865; 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

1775 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 87865; 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

1720 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 87865; Active phase: SE-30; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 87865; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

1743 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 180 C; CAS no: 87865; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

2821 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.35 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 87865; Active phase: FFAP; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 160 C; CAS no: 87865; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

2848 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 180 C; CAS no: 87865; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

2885 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 200 C; CAS no: 87865; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

Retention Index (Lee):

295.8 (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: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 87865; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri

296.78 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 87865; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

331.1 (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: 4 K/min; Start T: 90 C; End T: 250 C; CAS no: 87865; Active phase: DB-5; Carrier gas: Helium; Data type: Lee RI; Authors: Viau, A.C.; Studak, S.M.; Karasek, F.W., Comparative analysis of hazardous compounds on flu-ash from municipal waste incineration by gas chromatography / mass spectrometry, Can. J. Chem., 62, 1984, 2140-2145.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1700 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 87865; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Yu, H.; Zazhi, J., Relationship between chromatogram retention index and toxicity of chlorinated phenols and chlorinated benzenes to Guppy, J. Enviropn. Health (Chinese), 22(6), 2005, 441-444.) NIST Spectra nist ri

1751.3 (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: 87865; 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., Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60(1)-15^ -> 140-25^ -> 280(4); CAS no: 87865; Active phase: HP-1; Carrier gas: He; Phase thickness: 25 um; Data type: Normal alkane RI; Authors: Amijee, M.; Cheung, J.; Wells, R.J., Direct on-column derivatisation in gas chromatography. III. On-column benzylation reagents and the development of 3,5-bis(trifluoromethyl)benzyl-dimethylphenylammonium fluoride, an efficient new on-column derivatisation reagent, J. Chromatogr. A, 738, 1996, 57-72.) NIST Spectra nist ri

1731.8 (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: 87865; 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

1749 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 87865; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

1744.2 (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: 87865; 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

1748 (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: 3 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 3 min; CAS no: 87865; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Moeder, M.; Koeller, G.; Schrader, S., Using new structurally related additive schemes in the precalculation of gas chromatographic retention indices of polychlorinated hydroxybiphenyls on HP-5 stationary phase, J. Chromatogr. A, 1025, 2004, 227-236., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 87865; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri

1739.1 (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: 87865; 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

1760 (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: 87865; 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

Retention Index (Linear):

1731.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 87865; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

1719 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 87865; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

1753 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 87865; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

1762 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 87865; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

1772 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 87865; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

1726 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 87865; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri

1754 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 87865; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri

2855 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 87865; Active phase: FFAP; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

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

Density:	1.8±0.1 g/cm³
Boiling Point:	309.5±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	57.2±3.0 kJ/mol
Flash Point:	133.7±25.9 °C
Index of Refraction:	1.631
Molar Refractivity:	52.6±0.3 cm³
#H bond acceptors:	1
#H bond donors:	1
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	4.78
ACD/LogD (pH 5.5):	4.16
ACD/BCF (pH 5.5):	521.18
ACD/KOC (pH 5.5):	1723.39
ACD/LogD (pH 7.4):	2.45
ACD/BCF (pH 7.4):	10.30
ACD/KOC (pH 7.4):	34.04
Polar Surface Area:	20 Å²
Polarizability:	20.9±0.5 10^-24cm³
Surface Tension:	54.8±3.0 dyne/cm
Molar Volume:	147.6±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) = 4.74
 Log Kow (Exper. database match) = 5.12
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 311.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 106.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.08E-005 (Modified Grain method)
 MP (exp database): 174 deg C
 BP (exp database): 309.5 deg C
 VP (exp database): 1.10E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00327 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): 3.09
 log Kow used: 5.12 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 14 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 45.051 mg/L
 Wat Sol (Exper. database match) = 14.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.25E-007 atm-m3/mole
 Group Method: 2.94E-007 atm-m3/mole
 Exper Database: 2.45E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.225E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.12 (exp database)
 Log Kaw used: -5.999 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 11.119
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1755
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6340 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.6765 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0149
 Biowin6 (MITI Non-Linear Model): 0.0031
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0946
 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): 0.436 Pa (0.00327 mm Hg)
 Log Koa (Koawin est ): 11.119
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.88E-006 
 Octanol/air (Koa) model: 0.0323 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000248 
 Mackay model : 0.00055 
 Octanol/air (Koa) model: 0.721 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5505 E-12 cm3/molecule-sec
 Half-Life = 19.430 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000399 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3380
 Log Koc: 3.529 

 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 = 2.842 (BCF = 695.7)
 log Kow used: 5.12 (expkow database)

 Volatilization from Water:
 Henry LC: 2.45E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3.9E+004 hours (1625 days)
 Half-Life from Model Lake : 4.256E+005 hours (1.773E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 81.16 percent
 Total biodegradation: 0.70 percent
 Total sludge adsorption: 80.46 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 0.0312 466 1000 
 Water 2.78 4.32e+003 1000 
 Soil 79.6 8.64e+003 1000 
 Sediment 17.6 3.89e+004 0 
 Persistence Time: 9.4e+003 hr

Click to predict properties on the Chemicalize site

1-Click Docking
1-Click Scaffold Hop

Pentachlorophenol C6HCl5O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Solubility:

Appearance:

Stability:

Toxicity:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Drug Status:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards