Try beta.chemspider
6-Methyl[1,3]dithiolo[4,5-b]quinoxalin-2-one
Cc1ccc2c(c1)nc3c(n2)sc(=O)s3
InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3
FBQQHUGEACOBDN-UHFFFAOYSA-N
CSID:16193, http://www.chemspider.com/Chemical-Structure.16193.html (accessed 15:42, Apr 26, 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) = 3.37 Log Kow (Exper. database match) = 3.78 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.52 (Adapted Stein & Brown method) Melting Pt (deg C): 162.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-007 (Modified Grain method) MP (exp database): 170 deg C VP (exp database): 2.00E-07 mm Hg at 20 deg C Subcooled liquid VP: 5.43E-006 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 17.06 log Kow used: 3.78 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1 mg/L (25 deg C) Exper. Ref: WAUCHOPE,RD ET AL. (1991A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 465.61 mg/L Wat Sol (Exper. database match) = 1.00 Exper. Ref: WAUCHOPE,RD ET AL. (1991A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-006 atm-m3/mole Group Method: Incomplete Exper Database: 6.17E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.849E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (exp database) Log Kaw used: -5.598 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6907 Biowin2 (Non-Linear Model) : 0.5644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6066 (weeks-months) Biowin4 (Primary Survey Model) : 3.4412 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0812 Biowin6 (MITI Non-Linear Model): 0.0274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1780 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): 0.000724 Pa (5.43E-006 mm Hg) Log Koa (Koawin est ): 9.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00414 Octanol/air (Koa) model: 0.000586 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.13 Mackay model : 0.249 Octanol/air (Koa) model: 0.0448 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3511 E-12 cm3/molecule-sec Half-Life = 3.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.301 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 198.5 Log Koc: 2.298 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 = 2.211 (BCF = 162.4) log Kow used: 3.78 (expkow database) Volatilization from Water: Henry LC: 6.17E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.453E+004 hours (605.3 days) Half-Life from Model Lake : 1.586E+005 hours (6608 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.344 76.6 1000 Water 12.6 900 1000 Soil 85.3 1.8e+003 1000 Sediment 1.77 8.1e+003 0 Persistence Time: 1.62e+003 hr
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