Try beta.chemspider
- 2 of 2 defined stereocentres
(5S)-5-(2-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}ethyl)-4-[(2S)-2-(2-methoxy-2-propanyl)-1-pyrrolidinyl]-3-methyl-2(5H)-furanone
O=C\2O[C@H](C(/N1CCC[C@H]1C(OC)(C)C)=C/2C)CCO[Si](C(C)(C)C)(C)C
InChI=1S/C21H39NO4Si/c1-15-18(22-13-10-11-17(22)21(5,6)24-7)16(26-19(15)23)12-14-25-27(8,9)20(2,3)4/h16-17H,10-14H2,1-9H3/t16-,17-/m0/s1
OKJIGQBFIXDPII-IRXDYDNUSA-N
CSID:9287228, http://www.chemspider.com/Chemical-Structure.9287228.html (accessed 02:03, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.88 (Adapted Stein & Brown method) Melting Pt (deg C): 169.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-008 (Modified Grain method) Subcooled liquid VP: 1.04E-006 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): 13.35 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1094 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Methacrylates Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.325E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -7.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1881 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7729 (months ) Biowin4 (Primary Survey Model) : 2.8984 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1114 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9379 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): 0.000139 Pa (1.04E-006 mm Hg) Log Koa (Koawin est ): 11.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0216 Octanol/air (Koa) model: 0.0362 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.439 Mackay model : 0.634 Octanol/air (Koa) model: 0.743 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.6466 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.784 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.682E+004 Log Koc: 4.226 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 = 2.351 (BCF = 224.1) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 1.51E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.732E+005 hours (3.222E+004 days) Half-Life from Model Lake : 8.435E+006 hours (3.514E+005 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.00962 1.1 1000 Water 10.1 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 2.74 1.3e+004 0 Persistence Time: 2.37e+003 hr
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