Try beta.chemspider
- 2 of 2 defined stereocentres
N-[(1R,5S)-3,5-Dimethyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-methylbenzenesulfonamide
O=S(=O)(NN1[C@H]2\C=C(/C[C@@]1(CC2)C)C)c3ccc(cc3)C
InChI=1S/C16H22N2O2S/c1-12-4-6-15(7-5-12)21(19,20)17-18-14-8-9-16(18,3)11-13(2)10-14/h4-7,10,14,17H,8-9,11H2,1-3H3/t14-,16+/m1/s1
MIXCDTBOZUCKPP-ZBFHGGJFSA-N
CSID:9578909, http://www.chemspider.com/Chemical-Structure.9578909.html (accessed 14:17, Jul 7, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.47 (Adapted Stein & Brown method) Melting Pt (deg C): 175.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.24E-008 (Modified Grain method) Subcooled liquid VP: 2.63E-006 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): 15.31 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 263.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.907E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -6.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4724 Biowin2 (Non-Linear Model) : 0.0767 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2350 (months ) Biowin4 (Primary Survey Model) : 3.1837 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3519 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8049 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): 0.000351 Pa (2.63E-006 mm Hg) Log Koa (Koawin est ): 9.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00856 Octanol/air (Koa) model: 0.000998 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.236 Mackay model : 0.406 Octanol/air (Koa) model: 0.0739 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.5877 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.216 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.853E+004 Log Koc: 4.686 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 = 1.885 (BCF = 76.65) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 1.38E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.427E+004 hours (3095 days) Half-Life from Model Lake : 8.104E+005 hours (3.377E+004 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.0131 0.506 1000 Water 14.1 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 0.853 1.3e+004 0 Persistence Time: 1.68e+003 hr
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