5,7-Dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
CN1C2C(=O)N(C(C1=O)SS2)C
InChI=1S/C6H8N2O2S2/c1-7-3(9)6-8(2)4(10)5(7)11-12-6/h5-6H,1-2H3
YVXJPXFQXBPZBA-UHFFFAOYSA-N
CSID:167955, http://www.chemspider.com/Chemical-Structure.167955.html (accessed 01:07, Apr 19, 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) = -0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.11 (Adapted Stein & Brown method) Melting Pt (deg C): 158.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.09E-007 (Modified Grain method) Subcooled liquid VP: 1.91E-005 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): 2558 log Kow used: -0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.500E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.12 (KowWin est) Log Kaw used: -3.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0706 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6394 (weeks-months) Biowin4 (Primary Survey Model) : 3.9639 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3834 Biowin6 (MITI Non-Linear Model): 0.1395 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3799 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): 0.00255 Pa (1.91E-005 mm Hg) Log Koa (Koawin est ): 3.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00118 Octanol/air (Koa) model: 4.6E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0408 Mackay model : 0.0861 Octanol/air (Koa) model: 3.68E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 331.1770 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.254 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0635 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.31 Log Koc: 1.496 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 = 0.500 (BCF = 3.162) log Kow used: -0.12 (estimated) Volatilization from Water: Henry LC: 9.9E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 85.98 hours (3.583 days) Half-Life from Model Lake : 1058 hours (44.08 days) Removal In Wastewater Treatment: Total removal: 2.39 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0937 0.775 1000 Water 55.1 900 1000 Soil 44.7 1.8e+003 1000 Sediment 0.107 8.1e+003 0 Persistence Time: 502 hr
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