Try beta.chemspider
- 3 of 3 defined stereocentres
(1a'R,8a'R,8b'R)-8a'-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1a',2',8a',8b'-tetrahydrospiro[1,3-dioxolane-2,8'-oxireno[3,4]pyrrolo[1,2-a]indole]
O1C4(OCC1)c5ccccc5N3C[C@H]2O[C@H]2[C@]34O[Si](C(C)(C)C)(C)C
InChI=1S/C19H27NO4Si/c1-17(2,3)25(4,5)24-18-16-15(23-16)12-20(18)14-9-7-6-8-13(14)19(18)21-10-11-22-19/h6-9,15-16H,10-12H2,1-5H3/t15-,16-,18-/m1/s1
HWOBQFXVWMVRBH-JFIYKMOQSA-N
CSID:9958065, http://www.chemspider.com/Chemical-Structure.9958065.html (accessed 01:38, Jul 4, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.89 (Adapted Stein & Brown method) Melting Pt (deg C): 161.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.85E-007 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 0.1004 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 473.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.772E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -8.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.825 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2237 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4831 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5486 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1219 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0739 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): 0.00195 Pa (1.46E-005 mm Hg) Log Koa (Koawin est ): 13.825 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00154 Octanol/air (Koa) model: 16.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0527 Mackay model : 0.11 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.3067 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.664 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 110.2 Log Koc: 2.042 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.369E-001 L/mol-sec Ka Half-Life at pH 7: 1.605 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.556 (BCF = 3598) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 1.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.978E+006 hours (3.741E+005 days) Half-Life from Model Lake : 9.794E+007 hours (4.081E+006 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 0.000158 1.33 1000 Water 1.93 4.32e+003 1000 Soil 69.9 8.64e+003 1000 Sediment 28.1 3.89e+004 0 Persistence Time: 1.11e+004 hr
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