- 2 of 2 defined stereocentres
(1R,5S)-7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane
S3C[C@@H]1C[C@@H](CN(C1)Cc2ccccc2)C3
InChI=1S/C14H19NS/c1-2-4-12(5-3-1)7-15-8-13-6-14(9-15)11-16-10-13/h1-5,13-14H,6-11H2/t13-,14+
GGVNYPLCGOIQCO-OKILXGFUSA-N
CSID:8691555, http://www.chemspider.com/Chemical-Structure.8691555.html (accessed 02:17, Nov 29, 2023)
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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.40 (Adapted Stein & Brown method) Melting Pt (deg C): 103.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.16E-005 (Modified Grain method) Subcooled liquid VP: 0.000363 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): 691.5 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 103.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.735E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -6.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5593 Biowin2 (Non-Linear Model) : 0.3254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4507 (weeks-months) Biowin4 (Primary Survey Model) : 3.2279 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0419 Biowin6 (MITI Non-Linear Model): 0.0253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0262 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): 0.0484 Pa (0.000363 mm Hg) Log Koa (Koawin est ): 9.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.2E-005 Octanol/air (Koa) model: 0.00038 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00223 Mackay model : 0.00493 Octanol/air (Koa) model: 0.0295 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.1541 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.994 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00358 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.824E+004 Log Koc: 4.451 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 = 1.674 (BCF = 47.24) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 1.9E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.708E+004 hours (1961 days) Half-Life from Model Lake : 5.137E+005 hours (2.14E+004 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 0.0554 1.99 1000 Water 16.7 900 1000 Soil 82.8 1.8e+003 1000 Sediment 0.454 8.1e+003 0 Persistence Time: 1.23e+003 hr
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