Try beta.chemspider
2,2',3,3',5,5',6,6'-Octahydro-9,9'-bi[1,4]thiazino[4,3,2-de][1,4]benzothiazine
S1CCN2CCSc3cc(cc1c23)c4cc5SCCN6CCSc(c4)c56
InChI=1S/C20H20N2S4/c1-5-23-15-9-13(10-16-19(15)21(1)2-6-24-16)14-11-17-20-18(12-14)26-8-4-22(20)3-7-25-17/h9-12H,1-8H2
DAJYZRCRXVFUIZ-UHFFFAOYSA-N
CSID:10561709, http://www.chemspider.com/Chemical-Structure.10561709.html (accessed 08:43, Jul 7, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.12 (Adapted Stein & Brown method) Melting Pt (deg C): 238.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-012 (Modified Grain method) Subcooled liquid VP: 1.01E-009 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): 0.01594 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041438 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.706E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -12.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1387 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7689 (months ) Biowin4 (Primary Survey Model) : 2.6706 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5063 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6555 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): 1.35E-007 Pa (1.01E-009 mm Hg) Log Koa (Koawin est ): 19.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.3 Octanol/air (Koa) model: 2.48E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.5793 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.644 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.55E+006 Log Koc: 6.190 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 = 3.971 (BCF = 9347) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 2.85E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.193E+011 hours (1.747E+010 days) Half-Life from Model Lake : 4.574E+012 hours (1.906E+011 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 1.01e-005 0.921 1000 Water 2.24 1.44e+003 1000 Soil 49.3 2.88e+003 1000 Sediment 48.5 1.3e+004 0 Persistence Time: 5.34e+003 hr
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