Try beta.chemspider
- 2 of 2 defined stereocentres
2-Methyl-2-propanyl (2S,3R)-2-(cyclohexylmethyl)-4-oxo-3-[(triethylsilyl)oxy]-1-azetidinecarboxylate
O=C(OC(C)(C)C)N1C(=O)[C@H](O[Si](CC)(CC)CC)[C@@H]1CC2CCCCC2
InChI=1S/C21H39NO4Si/c1-7-27(8-2,9-3)26-18-17(15-16-13-11-10-12-14-16)22(19(18)23)20(24)25-21(4,5)6/h16-18H,7-15H2,1-6H3/t17-,18+/m0/s1
PUAXROBIIUTDKI-ZWKOTPCHSA-N
CSID:9935831, http://www.chemspider.com/Chemical-Structure.9935831.html (accessed 02:05, 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) = 6.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.47 (Adapted Stein & Brown method) Melting Pt (deg C): 196.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-009 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 0.006267 log Kow used: 6.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74357 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.37E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.847E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.68 (KowWin est) Log Kaw used: -3.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3743 Biowin2 (Non-Linear Model) : 0.0126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1083 (months ) Biowin4 (Primary Survey Model) : 3.1206 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0671 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3533 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): 2.87E-005 Pa (2.15E-007 mm Hg) Log Koa (Koawin est ): 10.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 0.00535 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.791 Mackay model : 0.893 Octanol/air (Koa) model: 0.3 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.6145 E-12 cm3/molecule-sec Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.935 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.842 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.481E+005 Log Koc: 5.395 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.806E-019 L/mol-sec Kb Half-Life at pH 8: 5.770E+016 years Kb Half-Life at pH 7: 5.770E+017 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.443 (BCF = 2.771e+004) log Kow used: 6.68 (estimated) Volatilization from Water: Henry LC: 5.37E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 219.4 hours (9.144 days) Half-Life from Model Lake : 2561 hours (106.7 days) Removal In Wastewater Treatment: Total removal: 93.64 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.86 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 0.0572 7.87 1000 Water 1.69 1.44e+003 1000 Soil 34.7 2.88e+003 1000 Sediment 63.6 1.3e+004 0 Persistence Time: 4.73e+003 hr
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