Try beta.chemspider
- 2 of 2 defined stereocentres
(2S,3R)-5-[2-(Dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
O=C2N(c3c(S[C@@H](c1ccc(cc1)C)[C@@H]2OC(=O)C)cc(cc3)C)CCN(C)C
InChI=1S/C23H28N2O3S/c1-15-6-9-18(10-7-15)22-21(28-17(3)26)23(27)25(13-12-24(4)5)19-11-8-16(2)14-20(19)29-22/h6-11,14,21-22H,12-13H2,1-5H3/t21-,22-/m0/s1
FVGKAJGOHWOXLU-VXKWHMMOSA-N
CSID:8820729, http://www.chemspider.com/Chemical-Structure.8820729.html (accessed 10:30, Apr 30, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.00 (Adapted Stein & Brown method) Melting Pt (deg C): 231.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-011 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 1.432 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.027E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -13.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8396 Biowin2 (Non-Linear Model) : 0.9455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9690 (months ) Biowin4 (Primary Survey Model) : 3.2619 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1135 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1605 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): 3.51E-007 Pa (2.63E-009 mm Hg) Log Koa (Koawin est ): 16.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56 Octanol/air (Koa) model: 2.19E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.4089 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.502E+004 Log Koc: 4.544 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.232 (BCF = 170.8) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 1.77E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.719E+011 hours (2.799E+010 days) Half-Life from Model Lake : 7.329E+012 hours (3.054E+011 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 4.32e-006 1.52 1000 Water 8.73 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.64 1.3e+004 0 Persistence Time: 2.89e+003 hr
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