Please enter something
Home Page Flashcards 1,2,3,7,8-Pentachlorooxanthrene C12H3Cl5O2 structure - Flashcards

1,2,3,7,8-Pentachlorooxanthrene C12H3Cl5O2 structure – Flashcards

Flashcard maker : Isabella Parker

Molecular Formula C12H3Cl5O2
Average mass 356.416 Da
Density 1.7±0.1 g/cm3
Boiling Point 448.5±45.0 °C at 760 mmHg
Flash Point 174.0±28.8 °C
Molar Refractivity 76.9±0.3 cm3
Polarizability 30.5±0.5 10-24cm3
Surface Tension 58.6±3.0 dyne/cm
Molar Volume 207.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      240 °C Jean-Claude Bradley Open Melting Point Dataset 22601
  • Gas Chromatography

    • Retention Index (Kovats):

      2491 (estimated with error: 89) NIST Spectra mainlib_98815
      2574 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 280 C; CAS no: 40321764; Active phase: OV-1; Data type: Kovats RI; Authors: Shomburg G.; Husmann H.; Hubinger E., Multidimensional separation of isomeric species of chlorinated hydrocarbons such as PCB, PCDD and PCDF, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 395-400.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2587 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 170 C; End T: 340 C; Start time: 1 min; CAS no: 40321764; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, J.-S.; Yu, S.-X., Quantitative structure-retention relationship for polychlorinated dibenzodioxins based on molecular interaction fields …., Chin. J. Anal. Chem., 35(12), 2007, 1756-1760., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 40321764; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lin, Z.; Liu, S.; Li, Z., Molecular modeling of quantitative structure retention relationship studies: retention behavior of polychlorinated dibenzofurans on gas chromatographic stationary phases of varying polarity by a novel molecular distance edge vector, J. Chromatogr. Sci., 40, 2002, 7-13.) NIST Spectra nist ri
      2581 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 40321764; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lin, Z.; Liu, S.; Li, Z., Molecular modeling of quantitative structure retention relationship studies: retention behavior of polychlorinated dibenzofurans on gas chromatographic stationary phases of varying polarity by a novel molecular distance edge vector, J. Chromatogr. Sci., 40, 2002, 7-13.) NIST Spectra nist ri

    • Retention Index (Linear):

      2555 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 100 0C (1 min) ^ 20 0C/min -> 180 0C ^ 5 0C/min -> 290 0C (until elution of the last peak); CAS no: 40321764; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Korhonen, I.O.O.; Mantykoski, K.M., Gas-Liquid Chromatographic Analyses. L. Retention, Dispersion and Selectivity Indices of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans, J. Chromatogr., 477, 1989, 327-336.) NIST Spectra nist ri
      2587 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 100 0C (1 min) ^ 20 0C/min -> 180 0C ^ 5 0C/min -> 290 0C (until elution of the last peak); CAS no: 40321764; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Korhonen, I.O.O.; Mantykoski, K.M., Gas-Liquid Chromatographic Analyses. L. Retention, Dispersion and Selectivity Indices of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans, J. Chromatogr., 477, 1989, 327-336., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.252 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 170 C; End T: 340 C; Start time: 1 min; CAS no: 40321764; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Donnelly, J.R.; Munslow, W.D.; Mitchum, R.K.; Sovocool, G.W., Correlation of structure with rentention index for chlorinated dibenzo-p-dioxins, J. Chromatogr., 392, 1987, 51-63.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 448.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 174.0±28.8 °C
Index of Refraction: 1.661
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 6.56
ACD/BCF (pH 5.5): 56754.36
ACD/KOC (pH 5.5): 88002.34
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 56754.36
ACD/KOC (pH 7.4): 88002.34
Polar Surface Area: 18 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 207.9±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) = 7.56
 Log Kow (Exper. database match) = 6.64
 Exper. Ref: BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 397.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): 159.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.44E-008 (Modified Grain method)
 MP (exp database): 240 deg C
 VP (exp database): 4.35E-10 mm Hg at 25 deg C
 Subcooled liquid VP: 5.82E-008 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): 0.000939
 log Kow used: 6.64 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00085451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.61E-006 atm-m3/mole
 Group Method: 3.01E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.218E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.64 (exp database)
 Log Kaw used: -3.972 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.612
 Log Koa (experimental database): 10.570

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0704
 Biowin2 (Non-Linear Model) : 0.0005
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.2623 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.6610 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0978
 Biowin6 (MITI Non-Linear Model): 0.0029
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1055
 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): 7.76E-006 Pa (5.82E-008 mm Hg)
 Log Koa (Exp database): 10.570
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.387 
 Octanol/air (Koa) model: 0.00912 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.933 
 Mackay model : 0.969 
 Octanol/air (Koa) model: 0.422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4877 E-12 cm3/molecule-sec
 Half-Life = 21.932 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.469E+005
 Log Koc: 5.393 

 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 = 4.413 (BCF = 2.587e+004)
 log Kow used: 6.64 (expkow database)

 Volatilization from Water:
 Henry LC: 3.01E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 38.65 hours (1.61 days)
 Half-Life from Model Lake : 579.9 hours (24.16 days)

 Removal In Wastewater Treatment:
 Total removal: 93.60 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 92.82 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.104 526 1000 
 Water 0.819 4.32e+003 1000 
 Soil 50.4 8.64e+003 1000 
 Sediment 48.7 3.89e+004 0 
 Persistence Time: 1.25e+004 hr

Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New
Get unstuck with AI assistant right now
  • Enter your topic/question
  • Receive an explanation
Pro tips to get quality response
  • Ask one question at a time
  • Enter a specific assignment topic
  • Aim at least 500 characters
Question
What is the right structure for an essay
Answer
A paragraph is a related group of sentences that develops one main idea. Each paragraph in the body of the essay should contain:
  • a topic sentence that states the main or controlling idea
  • supporting sentences to explain and develop the point you’re making
  • evidence from your reading or an example from the subject area that supports your point
  • analysis of the implication/significance/impact of the evidence finished off with a critical conclusion you have drawn from the evidence.