Try beta.chemspider
- 2 of 2 defined stereocentres
(4S,5R)-5-(Cyclohexylmethyl)-4-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-pyrrolidinone
O=C2N[C@H](CC1CCCCC1)[C@@H](O[Si](C(C)(C)C)(C)C)C2
InChI=1S/C17H33NO2Si/c1-17(2,3)21(4,5)20-15-12-16(19)18-14(15)11-13-9-7-6-8-10-13/h13-15H,6-12H2,1-5H3,(H,18,19)/t14-,15+/m1/s1
CEDINAINVRMUBJ-CABCVRRESA-N
CSID:8861853, http://www.chemspider.com/Chemical-Structure.8861853.html (accessed 02:12, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.89 (Adapted Stein & Brown method) Melting Pt (deg C): 158.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-007 (Modified Grain method) Subcooled liquid VP: 4.77E-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): 0.4131 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 416.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.024E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -6.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6254 Biowin2 (Non-Linear Model) : 0.3900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2444 (months ) Biowin4 (Primary Survey Model) : 3.4502 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1867 Biowin6 (MITI Non-Linear Model): 0.0259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0396 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): 0.000636 Pa (4.77E-006 mm Hg) Log Koa (Koawin est ): 11.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00472 Octanol/air (Koa) model: 0.0366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.146 Mackay model : 0.274 Octanol/air (Koa) model: 0.746 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.9737 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.038 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.911E+004 Log Koc: 4.840 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 = 3.272 (BCF = 1871) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 2.37E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.361E+004 hours (1817 days) Half-Life from Model Lake : 4.758E+005 hours (1.983E+004 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.0431 4.08 1000 Water 6.79 1.44e+003 1000 Soil 63.9 2.88e+003 1000 Sediment 29.2 1.3e+004 0 Persistence Time: 2.83e+003 hr
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