Try beta.chemspider
- 3 of 4 defined stereocentres
(1S,6S,8R)-11,11-Dimethyl-5-oxa-3-thia-4-azatetracyclo[6.2.1.0~1,6~.0~4,6~]undecane 3,3-dioxide
O=S4(=O)N1O[C@@]13[C@@]2(CC[C@@H](C2(C)C)C3)C4
InChI=1S/C10H15NO3S/c1-8(2)7-3-4-9(8)6-15(12,13)11-10(9,5-7)14-11/h7H,3-6H2,1-2H3/t7-,9+,10+,11?/m1/s1
GBBJBUGPGFNISJ-YDQXZVTASA-N
CSID:5472008, http://www.chemspider.com/Chemical-Structure.5472008.html (accessed 21:25, Apr 25, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.47 (Adapted Stein & Brown method) Melting Pt (deg C): 121.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000105 (Modified Grain method) Subcooled liquid VP: 0.000951 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): 168.2 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 615.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.883E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -3.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0866 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0561 (months ) Biowin4 (Primary Survey Model) : 3.0566 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3250 Biowin6 (MITI Non-Linear Model): 0.1149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7664 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): 0.127 Pa (0.000951 mm Hg) Log Koa (Koawin est ): 5.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37E-005 Octanol/air (Koa) model: 1.64E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000854 Mackay model : 0.00189 Octanol/air (Koa) model: 1.32E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.2612 E-12 cm3/molecule-sec Half-Life = 1.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.508 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1762 Log Koc: 3.246 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 = 1.339 (BCF = 21.82) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 1.63E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 55.94 hours (2.331 days) Half-Life from Model Lake : 737.2 hours (30.72 days) Removal In Wastewater Treatment: Total removal: 4.46 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.47 percent Total to Air: 0.88 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.792 25 1000 Water 18.4 1.44e+003 1000 Soil 80.6 2.88e+003 1000 Sediment 0.212 1.3e+004 0 Persistence Time: 1.31e+003 hr
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