Try beta.chemspider
1,4-Diacetyl-3,6-di(1,3-dithiepan-2-ylidene)-2,5-piperazinedione
O=C2C(/N(C(=O)C)C(=O)C(=C1/SCCCCS1)\N2C(=O)C)=C3\SCCCCS3
InChI=1S/C18H22N2O4S4/c1-11(21)19-13(17-25-7-3-4-8-26-17)16(24)20(12(2)22)14(15(19)23)18-27-9-5-6-10-28-18/h3-10H2,1-2H3
IQEOHRSKLLEQDL-UHFFFAOYSA-N
CSID:8965390, http://www.chemspider.com/Chemical-Structure.8965390.html (accessed 23:00, Jun 15, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.63 (Adapted Stein & Brown method) Melting Pt (deg C): 316.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-017 (Modified Grain method) Subcooled liquid VP: 4.12E-014 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): 20.02 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15966 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.511E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -18.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5292 Biowin2 (Non-Linear Model) : 0.0292 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1857 (months ) Biowin4 (Primary Survey Model) : 3.1861 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4936 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2832 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): 5.49E-012 Pa (4.12E-014 mm Hg) Log Koa (Koawin est ): 20.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.46E+005 Octanol/air (Koa) model: 3.77E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.6994 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.029 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.83E+005 Log Koc: 5.894 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 = 0.938 (BCF = 8.678) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 2.15E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.832E+016 hours (2.43E+015 days) Half-Life from Model Lake : 6.362E+017 hours (2.651E+016 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 7.9e-006 2.01 1000 Water 20.5 1.44e+003 1000 Soil 79.4 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 2.02e+003 hr
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