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5,10-Dioxo-5,10-dihydronaphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile
c1ccc2c(c1)c(=O)c3=c(c2=O)sc(c(s3)C#N)C#N
InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H
PYZSVQVRHDXQSL-UHFFFAOYSA-N
CSID:17724, http://www.chemspider.com/Chemical-Structure.17724.html (accessed 07:33, Apr 25, 2024)
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) = 2.98 Log Kow (Exper. database match) = 2.84 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.75 (Adapted Stein & Brown method) Melting Pt (deg C): 219.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.84E-011 (Modified Grain method) MP (exp database): 225 deg C VP (exp database): 2.03E-11 mm Hg at 25 deg C Subcooled liquid VP: 1.93E-009 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): 26.31 log Kow used: 2.84 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.14 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); pH 7 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4848.9 mg/L Wat Sol (Exper. database match) = 0.14 Exper. Ref: TOMLIN,C (1997); pH 7 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-017 atm-m3/mole Group Method: Incomplete Exper Database: 5.65E-11 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.310E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (exp database) Log Kaw used: -8.636 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2341 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3346 (weeks-months) Biowin4 (Primary Survey Model) : 3.2454 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2422 Biowin6 (MITI Non-Linear Model): 0.0319 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3294 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): 2.57E-007 Pa (1.93E-009 mm Hg) Log Koa (Koawin est ): 11.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.7 Octanol/air (Koa) model: 0.0735 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.855 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.4402 E-12 cm3/molecule-sec Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.279 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175437 E-17 cm3/molecule-sec Half-Life = 6.532 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 352 Log Koc: 2.547 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 = 0.647 (BCF = 4.434) log Kow used: 2.84 (expkow database) Volatilization from Water: Henry LC: 5.65E-011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.784E+007 hours (7.432E+005 days) Half-Life from Model Lake : 1.946E+008 hours (8.108E+006 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 0.0455 11.6 1000 Water 14.2 900 1000 Soil 85.5 1.8e+003 1000 Sediment 0.228 8.1e+003 0 Persistence Time: 1.63e+003 hr
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