Try beta.chemspider
(4-Oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetic acid
c1ccc(cc1)C2CC(=O)N(c3ccccc3S2)CC(=O)O
InChI=1S/C17H15NO3S/c19-16-10-15(12-6-2-1-3-7-12)22-14-9-5-4-8-13(14)18(16)11-17(20)21/h1-9,15H,10-11H2,(H,20,21)
FGIBWKPQWXRUBP-UHFFFAOYSA-N
CSID:2010634, http://www.chemspider.com/Chemical-Structure.2010634.html (accessed 19:53, May 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.13 (Adapted Stein & Brown method) Melting Pt (deg C): 215.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-010 (Modified Grain method) Subcooled liquid VP: 1.81E-008 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): 48.45 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 152.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.421E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -12.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0093 Biowin2 (Non-Linear Model) : 0.9757 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8391 (weeks ) Biowin4 (Primary Survey Model) : 3.9915 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2210 Biowin6 (MITI Non-Linear Model): 0.0765 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2466 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): 2.41E-006 Pa (1.81E-008 mm Hg) Log Koa (Koawin est ): 14.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24 Octanol/air (Koa) model: 161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.5201 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.700 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 662.9 Log Koc: 2.821 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: 2.72 (estimated) Volatilization from Water: Henry LC: 1.95E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.315E+010 hours (2.215E+009 days) Half-Life from Model Lake : 5.798E+011 hours (2.416E+010 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 2.46e-005 3.4 1000 Water 17.7 360 1000 Soil 82.2 720 1000 Sediment 0.178 3.24e+003 0 Persistence Time: 765 hr
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