1,6-Dichloronaphthalene C10H6Cl2 structure – Flashcards

Flashcard maker : Paula Corcoran

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
  • Gas Chromatography
    • 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: 2050728; 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

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: 4.56
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1717.73
ACD/KOC (pH 5.5): 7197.44
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1717.73
ACD/KOC (pH 7.4): 7197.44
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) = 4.42
 Exper. Ref: Hansch,C & Leo,A (1985)
 Log Kow (Exper. database match) = 4.56
 Exper. Ref: Opperhuizen,A (1987)

 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): 0.00183 (Modified Grain method)
 MP (exp database): 63.5 deg C
 BP (exp database): 285.5 deg C
 Subcooled liquid VP: 0.0042 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): 5.777
 log Kow used: 4.56 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.89E-004 atm-m3/mole
 Group Method: 2.68E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.214E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.56 (exp database)
 Log Kaw used: -1.928 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.488
 Log Koa (experimental database): None

 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): 0.56 Pa (0.0042 mm Hg)
 Log Koa (Koawin est ): 6.488
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.36E-006 
 Octanol/air (Koa) model: 7.55E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000193 
 Mackay model : 0.000428 
 Octanol/air (Koa) model: 6.04E-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): 0.000311 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4920
 Log Koc: 3.692 

 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 = 3.431 (BCF = 2699)
 log Kow used: 4.56 (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: 61.87 percent
 Total biodegradation: 0.52 percent
 Total sludge adsorption: 56.97 percent
 Total to Air: 4.39 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.97 57.9 1000 
 Water 10 900 1000 
 Soil 79.4 1.8e+003 1000 
 Sediment 8.6 8.1e+003 0 
 Persistence Time: 1.08e+003 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