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- 3 of 3 defined stereocentres
{[(4aR,4bR,8aS)-10-Methoxy-2,4b-dimethyl-1,4,4a,4b,5,6,7,8,8a,9-decahydro-3-phenanthrenyl]oxy}(dimethyl)(2-methyl-2-propanyl)silane
O(\C2=C(/C)CC/1=C(\OC)C[C@@H]3CCCC[C@]3([C@H]\1C2)C)[Si](C(C)(C)C)(C)C
InChI=1S/C23H40O2Si/c1-16-13-18-19(15-20(16)25-26(7,8)22(2,3)4)23(5)12-10-9-11-17(23)14-21(18)24-6/h17,19H,9-15H2,1-8H3/t17-,19-,23+/m0/s1
XGAITXFCOCAHEA-WCAVRKLYSA-N
CSID:9923933, http://www.chemspider.com/Chemical-Structure.9923933.html (accessed 18:14, May 17, 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) = 7.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.65 (Adapted Stein & Brown method) Melting Pt (deg C): 144.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-006 (Modified Grain method) Subcooled liquid VP: 1.85E-005 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): 0.001285 log Kow used: 7.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65794 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.435E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.64 (KowWin est) Log Kaw used: 0.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1470 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9339 (months ) Biowin4 (Primary Survey Model) : 2.9877 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1055 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4874 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): 0.00247 Pa (1.85E-005 mm Hg) Log Koa (Koawin est ): 6.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00122 Octanol/air (Koa) model: 1.45E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0421 Mackay model : 0.0887 Octanol/air (Koa) model: 0.000116 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 270.3629 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.484 Min Ozone Reaction: OVERALL Ozone Rate Constant = 329.021881 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 5.016 Min Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.686E+005 Log Koc: 5.429 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 = 3.939 (BCF = 8686) log Kow used: 7.64 (estimated) Volatilization from Water: Henry LC: 0.181 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.987 hours Half-Life from Model Lake : 184.4 hours (7.684 days) Removal In Wastewater Treatment: Total removal: 94.42 percent Total biodegradation: 0.74 percent Total sludge adsorption: 90.83 percent Total to Air: 2.86 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000825 0.0768 1000 Water 1.43 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.58e+003 hr
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