- 3 of 3 defined stereocentres
(1R,3R,5R)-6,6,9-Trimethyl-9-azabicyclo[3.3.1]non-3-yl hydroxy(di-2-thienyl)acetate
CC1(CC[C@@H]2C[C@H](C[C@H]1N2C)OC(=O)C(c3cccs3)(c4cccs4)O)C
InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3/t14-,15-,16-/m1/s1
AMHPTVWBZSYFSS-BZUAXINKSA-N
CSID:61921, http://www.chemspider.com/Chemical-Structure.61921.html (accessed 09:03, Apr 19, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.66 (Adapted Stein & Brown method) Melting Pt (deg C): 207.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-012 (Modified Grain method) Subcooled liquid VP: 3.86E-010 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): 9.268 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Alcohols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.568E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -8.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1555 Biowin2 (Non-Linear Model) : 0.0129 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7641 (months ) Biowin4 (Primary Survey Model) : 2.8967 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0665 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9084 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): 5.15E-008 Pa (3.86E-010 mm Hg) Log Koa (Koawin est ): 12.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 58.3 Octanol/air (Koa) model: 1.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.6707 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.119 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 : 1.735E+004 Log Koc: 4.239 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.808E-005 L/mol-sec Kb Half-Life at pH 8: 322.620 years Kb Half-Life at pH 7: 3226.204 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.449 (BCF = 281.2) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 4.89E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.411E+007 hours (1.005E+006 days) Half-Life from Model Lake : 2.63E+008 hours (1.096E+007 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.0496 2.24 1000 Water 12.3 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 4.59 1.3e+004 0 Persistence Time: 1.84e+003 hr
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