Try beta.chemspider
- 4 of 6 defined stereocentres
[(1S,2S,6S,8S)-8-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-isopropyl-6-methyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methanol
OC[C@H]2[C@H](/C=C\C1C[C@@H](C[C@H](O[Si](C(C)(C)C)(C)C)C12)C)C(C)C
InChI=1S/C21H40O2Si/c1-14(2)17-10-9-16-11-15(3)12-19(20(16)18(17)13-22)23-24(7,8)21(4,5)6/h9-10,14-20,22H,11-13H2,1-8H3/t15-,16?,17+,18-,19-,20?/m0/s1
OUKBOWQBUBKPCC-RUTVFBKUSA-N
CSID:8513578, http://www.chemspider.com/Chemical-Structure.8513578.html (accessed 20:27, 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) = 6.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.95 (Adapted Stein & Brown method) Melting Pt (deg C): 122.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.2E-008 (Modified Grain method) Subcooled liquid VP: 7.63E-007 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): 0.02132 log Kow used: 6.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.78944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.785E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.98 (KowWin est) Log Kaw used: -3.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5545 Biowin2 (Non-Linear Model) : 0.0689 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3677 (weeks-months) Biowin4 (Primary Survey Model) : 3.3150 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0203 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2922 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): 0.000102 Pa (7.63E-007 mm Hg) Log Koa (Koawin est ): 10.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0295 Octanol/air (Koa) model: 0.00459 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.516 Mackay model : 0.702 Octanol/air (Koa) model: 0.269 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.0049 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.271 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.609 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.708E+004 Log Koc: 4.940 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 = 4.671 (BCF = 4.693e+004) log Kow used: 6.98 (estimated) Volatilization from Water: Henry LC: 1.25E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 89.87 hours (3.745 days) Half-Life from Model Lake : 1138 hours (47.41 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.0138 0.892 1000 Water 2.16 900 1000 Soil 29.3 1.8e+003 1000 Sediment 68.6 8.1e+003 0 Persistence Time: 3.01e+003 hr
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