1,5-Dichloronaphthalene C10H6Cl2 structure – Flashcards

Flashcard maker : Isabella Parker

C10H6Cl2 structure
Molecular Formula C10H6Cl2
Average mass 197.061 Da
Density 1.3±0.1 g/cm3
Boiling Point 296.8±13.0 °C at 760 mmHg
Flash Point 140.5±13.4 °C
Molar Refractivity 53.9±0.3 cm3
Polarizability 21.4±0.5 10-24cm3
Surface Tension 45.4±3.0 dyne/cm
Molar Volume 147.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      107 °C Jean-Claude Bradley Open Melting Point Dataset 18398
  • Gas Chromatography
    • Retention Index (Kovats):

      1591 (estimated with error: 72) NIST Spectra mainlib_43776
    • Retention Index (Normal Alkane):

      1639.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column type: Capillary; CAS no: 1825305; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Lei, Y.D.; Wania, F.; Shiu, W.Y., Vapor Pressures of the Polychlorinated Naphthalenes, J. Chem. Eng. Data, 44, 1999, 577-582.) NIST Spectra nist ri
      1626 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 30 0C/min -> 200 0C ^ 8 0C/min -> 280 0C (10 min); CAS no: 1825305; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Nakano, T.; Fujimori, K.; Takaishi, Y.; Okuno, T., GC/MS-SIM analysis of polychlorobenzenes, polychlorophenols and polychloronaphthalenes, Report of the Environmental Science Institute of Hyogo Prefecture, 24, 1992, 30-37.) 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: 296.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 140.5±13.4 °C
Index of Refraction: 1.652
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1692.09
ACD/KOC (pH 5.5): 7120.38
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1692.09
ACD/KOC (pH 7.4): 7120.38
Polar Surface Area: 0 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 147.5±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) = 4.46
 Log Kow (Exper. database match) = 4.67
 Exper. Ref: Opperhuizen,A (1987)
 Log Kow (Exper. database match) = 4.30
 Exper. Ref: Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 286.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 63.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000975 (Modified Grain method)
 MP (exp database): 89 deg C
 Subcooled liquid VP: 0.00403 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): 9.633
 log Kow used: 4.30 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.379 mg/L (25 deg C)
 Exper. Ref: OPPERHUIZEN,A ET AL (1987)
 Water Sol (Exper. database match) = 0.315 mg/L (25 deg C)
 Exper. Ref: OPPERHUIZEN,A ET AL (1985)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.473 mg/L
 Wat Sol (Exper. database match) = 0.38
 Exper. Ref: OPPERHUIZEN,A ET AL (1987)
 Wat Sol (Exper. database match) = 0.32
 Exper. Ref: OPPERHUIZEN,A ET AL (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.89E-004 atm-m3/mole
 Group Method: 2.68E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.625E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.30 (exp database)
 Log Kaw used: -1.928 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.228
 Log Koa (experimental database): 6.650

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2889
 Biowin2 (Non-Linear Model) : 0.0214
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3505 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2327 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1875
 Biowin6 (MITI Non-Linear Model): 0.0531
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5410
 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): 0.537 Pa (0.00403 mm Hg)
 Log Koa (Exp database): 6.650
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.58E-006 
 Octanol/air (Koa) model: 1.1E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000202 
 Mackay model : 0.000446 
 Octanol/air (Koa) model: 8.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.4364 E-12 cm3/molecule-sec
 Half-Life = 2.411 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.931 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000324 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5022
 Log Koc: 3.701 

 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 = 3.231 (BCF = 1702)
 log Kow used: 4.30 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000268 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.499 hours
 Half-Life from Model Lake : 166.8 hours (6.95 days)

 Removal In Wastewater Treatment:
 Total removal: 49.71 percent
 Total biodegradation: 0.41 percent
 Total sludge adsorption: 43.25 percent
 Total to Air: 6.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.08 57.9 1000 
 Water 10.6 900 1000 
 Soil 82.4 1.8e+003 1000 
 Sediment 5 8.1e+003 0 
 Persistence Time: 1.03e+003 hr




 

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