Try beta.chemspider
- 4 of 4 defined stereocentres
(2R,3R,6R,7R)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-7-ethyl-2-(hydroxymethyl)-1-azabicyclo[4.2.0]octan-8-one
O=C2N1[C@@H]([C@H](O[Si](C(C)(C)C)(C)C)CC[C@@H]1[C@H]2CC)CO
InChI=1S/C16H31NO3Si/c1-7-11-12-8-9-14(13(10-18)17(12)15(11)19)20-21(5,6)16(2,3)4/h11-14,18H,7-10H2,1-6H3/t11-,12-,13-,14-/m1/s1
LLADHZOTTZADPL-AAVRWANBSA-N
CSID:8718616, http://www.chemspider.com/Chemical-Structure.8718616.html (accessed 01:39, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.54 (Adapted Stein & Brown method) Melting Pt (deg C): 151.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.1E-009 (Modified Grain method) Subcooled liquid VP: 1.56E-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): 37.72 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9732.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.859E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -10.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7832 Biowin2 (Non-Linear Model) : 0.6554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4000 (weeks-months) Biowin4 (Primary Survey Model) : 3.5768 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3253 Biowin6 (MITI Non-Linear Model): 0.0354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4409 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): 2.08E-005 Pa (1.56E-007 mm Hg) Log Koa (Koawin est ): 13.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.144 Octanol/air (Koa) model: 3.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.839 Mackay model : 0.92 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.8350 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.182 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1474 Log Koc: 3.168 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 = 1.494 (BCF = 31.19) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 1.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.599E+008 hours (4E+007 days) Half-Life from Model Lake : 1.047E+010 hours (4.363E+008 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 6.13e-005 4.36 1000 Water 13.5 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.222 8.1e+003 0 Persistence Time: 1.75e+003 hr
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