2-Chloro-1,4-naphthoquinone
c1ccc2c(c1)C(=O)C=C(C2=O)Cl
InChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H
CCTJHVLTAJTPBV-UHFFFAOYSA-N
CSID:13290, http://www.chemspider.com/Chemical-Structure.13290.html (accessed 20:42, Dec 3, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.15 Log Kow (Exper. database match) = 2.29 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.98 (Adapted Stein & Brown method) Melting Pt (deg C): 96.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000127 (Modified Grain method) Subcooled liquid VP: 0.000636 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): 528.3 log Kow used: 2.29 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97.129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.092E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (exp database) Log Kaw used: -7.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5581 Biowin2 (Non-Linear Model) : 0.0769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5554 (weeks-months) Biowin4 (Primary Survey Model) : 3.4248 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4148 Biowin6 (MITI Non-Linear Model): 0.1828 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4176 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): 0.0848 Pa (0.000636 mm Hg) Log Koa (Koawin est ): 9.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E-005 Octanol/air (Koa) model: 0.000824 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00128 Mackay model : 0.00282 Octanol/air (Koa) model: 0.0619 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.9847 E-12 cm3/molecule-sec Half-Life = 3.584 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 43.003 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec Half-Life = 45.794 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00205 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.54 Log Koc: 1.424 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 = 0.223 (BCF = 1.672) log Kow used: 2.29 (expkow database) Volatilization from Water: Henry LC: 1.42E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.722E+005 hours (2.384E+004 days) Half-Life from Model Lake : 6.242E+006 hours (2.601E+005 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 0.0123 79.8 1000 Water 18.5 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.56e+003 hr
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