Try beta.chemspider
6-(3,4,5-Trimethoxyphenyl)-6,12-dihydro-5H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-one
COc1cc(cc(c1OC)OC)C2C3=C(c4ccccc4C3=O)Nc5ccccc5S2
InChI=1S/C25H21NO4S/c1-28-18-12-14(13-19(29-2)24(18)30-3)25-21-22(15-8-4-5-9-16(15)23(21)27)26-17-10-6-7-11-20(17)31-25/h4-13,25-26H,1-3H3
PQFJEWKLYNXFGB-UHFFFAOYSA-N
CSID:2223708, http://www.chemspider.com/Chemical-Structure.2223708.html (accessed 05:28, Jul 6, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.05 (Adapted Stein & Brown method) Melting Pt (deg C): 247.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-012 (Modified Grain method) Subcooled liquid VP: 3.49E-010 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): 0.1719 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.459E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -14.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7109 Biowin2 (Non-Linear Model) : 0.7801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9138 (months ) Biowin4 (Primary Survey Model) : 3.3259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0478 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4595 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): 4.65E-008 Pa (3.49E-010 mm Hg) Log Koa (Koawin est ): 19.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 64.5 Octanol/air (Koa) model: 1.07E+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 = 240.7208 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1.765E+005 Log Koc: 5.247 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 = 2.115 (BCF = 130.5) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 3.16E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.849E+013 hours (1.604E+012 days) Half-Life from Model Lake : 4.199E+014 hours (1.749E+013 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 5.61e-007 0.697 1000 Water 7.02 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 12.3 1.3e+004 0 Persistence Time: 3.25e+003 hr
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