Try beta.chemspider
- 3 of 3 defined stereocentres
(3R,4R)-3-[(1R)-1-(Benzyloxy)ethyl]-4-(2-{[(2-methyl-2-propanyl)(diphenyl)silyl]oxy}ethyl)-2-azetidinone
O=C3N[C@H](CCO[Si](c1ccccc1)(c2ccccc2)C(C)(C)C)[C@@H]3[C@H](OCc4ccccc4)C
InChI=1S/C30H37NO3Si/c1-23(33-22-24-14-8-5-9-15-24)28-27(31-29(28)32)20-21-34-35(30(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27-28H,20-22H2,1-4H3,(H,31,32)/t23-,27-,28+/m1/s1
AVLMELUCGZHPMM-QPVYNBJUSA-N
CSID:9104282, http://www.chemspider.com/Chemical-Structure.9104282.html (accessed 01:08, Jul 6, 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): 603.17 (Adapted Stein & Brown method) Melting Pt (deg C): 260.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-013 (Modified Grain method) Subcooled liquid VP: 6.1E-011 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): 0.001686 log Kow used: 6.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046003 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.128E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.68 (KowWin est) Log Kaw used: -11.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5785 Biowin2 (Non-Linear Model) : 0.2727 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9124 (months ) Biowin4 (Primary Survey Model) : 3.2010 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4008 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4608 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): 8.13E-009 Pa (6.1E-011 mm Hg) Log Koa (Koawin est ): 18.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 369 Octanol/air (Koa) model: 4.63E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.0924 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.441 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.347E+007 Log Koc: 7.370 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 = 4.445 (BCF = 2.789e+004) log Kow used: 6.68 (estimated) Volatilization from Water: Henry LC: 6.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.085E+010 hours (8.69E+008 days) Half-Life from Model Lake : 2.275E+011 hours (9.479E+009 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 0.00323 2.88 1000 Water 1.48 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 55.8 1.3e+004 0 Persistence Time: 5.75e+003 hr
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