Try beta.chemspider
- 3 of 3 defined stereocentres
(4bS,10aR,11R)-2-Methyl-11-[(4-methylphenyl)sulfonyl]-5,6,7,8,9,10,10a,11-octahydro-4bH-cycloocta[a]indene
O=S(=O)(c1ccc(cc1)C)[C@H]3c2cc(ccc2[C@H]4CCCCCC[C@@H]34)C
InChI=1S/C23H28O2S/c1-16-9-12-18(13-10-16)26(24,25)23-21-8-6-4-3-5-7-19(21)20-14-11-17(2)15-22(20)23/h9-15,19,21,23H,3-8H2,1-2H3/t19-,21-,23-/m1/s1
BDPCIPJLESIGBO-KJXAQDMKSA-N
CSID:9374552, http://www.chemspider.com/Chemical-Structure.9374552.html (accessed 05:19, 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) = 6.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.26 (Adapted Stein & Brown method) Melting Pt (deg C): 202.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.07E-010 (Modified Grain method) Subcooled liquid VP: 6.85E-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): 0.02328 log Kow used: 6.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0096012 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.889E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.22 (KowWin est) Log Kaw used: -5.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7361 Biowin2 (Non-Linear Model) : 0.3791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1602 (months ) Biowin4 (Primary Survey Model) : 3.1104 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1325 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3044 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): 9.13E-006 Pa (6.85E-008 mm Hg) Log Koa (Koawin est ): 11.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.328 Octanol/air (Koa) model: 0.0521 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 0.807 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.4718 E-12 cm3/molecule-sec Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.171 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.842E+006 Log Koc: 6.265 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 = 4.090 (BCF = 1.23e+004) log Kow used: 6.22 (estimated) Volatilization from Water: Henry LC: 1.91E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5887 hours (245.3 days) Half-Life from Model Lake : 6.438E+004 hours (2682 days) Removal In Wastewater Treatment: Total removal: 92.90 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.12 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 0.0518 6.34 1000 Water 2.32 1.44e+003 1000 Soil 37.6 2.88e+003 1000 Sediment 60.1 1.3e+004 0 Persistence Time: 4.34e+003 hr
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