Try beta.chemspider
- 1 of 1 defined stereocentres
4-Methoxy-N-[(6S)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CC(C)(C)[C@H]1CCc2c(sc(n2)NC(=O)c3ccc(cc3)OC)C1
InChI=1S/C19H24N2O2S/c1-19(2,3)13-7-10-15-16(11-13)24-18(20-15)21-17(22)12-5-8-14(23-4)9-6-12/h5-6,8-9,13H,7,10-11H2,1-4H3,(H,20,21,22)/t13-/m0/s1
MGUNDHXIGVVXHP-ZDUSSCGKSA-N
CSID:1739994, http://www.chemspider.com/Chemical-Structure.1739994.html (accessed 05:00, Jun 1, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.63 (Adapted Stein & Brown method) Melting Pt (deg C): 210.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-010 (Modified Grain method) Subcooled liquid VP: 3.54E-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): 0.07777 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57313 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.209E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -10.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7417 Biowin2 (Non-Linear Model) : 0.7914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1135 (months ) Biowin4 (Primary Survey Model) : 3.4799 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1829 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9086 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): 4.72E-006 Pa (3.54E-008 mm Hg) Log Koa (Koawin est ): 15.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.636 Octanol/air (Koa) model: 1.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.4551 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.265 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.028E+004 Log Koc: 4.481 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 = 3.749 (BCF = 5613) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 2.33E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.664E+008 hours (1.943E+007 days) Half-Life from Model Lake : 5.088E+009 hours (2.12E+008 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.000232 1.51 1000 Water 3.02 1.44e+003 1000 Soil 54.3 2.88e+003 1000 Sediment 42.7 1.3e+004 0 Persistence Time: 4.81e+003 hr
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