- 2 of 2 defined stereocentres
(2S,3S)-5-[2-(Dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydronaphtho[1,2-b][1,4]thiazepin-3-yl acetate
CC(=O)O[C@@H]1[C@@H](Sc2c3ccccc3ccc2N(C1=O)CCN(C)C)c4ccc(cc4)OC
InChI=1S/C26H28N2O4S/c1-17(29)32-23-24(19-9-12-20(31-4)13-10-19)33-25-21-8-6-5-7-18(21)11-14-22(25)28(26(23)30)16-15-27(2)3/h5-14,23-24H,15-16H2,1-4H3/t23-,24+/m1/s1
GWVJLVHNKMLXRM-RPWUZVMVSA-N
CSID:115153, http://www.chemspider.com/Chemical-Structure.115153.html (accessed 12:15, Mar 29, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.35 (Adapted Stein & Brown method) Melting Pt (deg C): 264.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.8E-014 (Modified Grain method) Subcooled liquid VP: 3.72E-011 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): 0.4898 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.86215 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 : 8.41E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.098E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -15.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8373 Biowin2 (Non-Linear Model) : 0.9611 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9456 (months ) Biowin4 (Primary Survey Model) : 3.4010 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0961 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6049 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): 4.96E-009 Pa (3.72E-011 mm Hg) Log Koa (Koawin est ): 19.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 605 Octanol/air (Koa) model: 6.67E+006 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 = 250.9977 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6.445E+005 Log Koc: 5.809 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 = 2.357 (BCF = 227.7) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 8.41E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.501E+014 hours (6.252E+012 days) Half-Life from Model Lake : 1.637E+015 hours (6.821E+013 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 1.72e-006 1.02 1000 Water 8.53 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 2.38 1.3e+004 0 Persistence Time: 2.92e+003 hr
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