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- 5 of 5 defined stereocentres
(3R,4R,5R,6S)-6-[(1R)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}ethyl]-4-methyl-2-methylene-7-oxo-1-azabicyclo[3.2.0]hept-3-yl acetate
O=C2N1/C(=C)[C@H](OC(=O)C)[C@H](C)[C@@H]1[C@H]2[C@H](O[Si](C(C)(C)C)(C)C)C
InChI=1S/C18H31NO4Si/c1-10-15-14(12(3)23-24(8,9)18(5,6)7)17(21)19(15)11(2)16(10)22-13(4)20/h10,12,14-16H,2H2,1,3-9H3/t10-,12-,14-,15-,16-/m1/s1
PMLMNUGFOMVZAV-UTHQJWEXSA-N
CSID:9489159, http://www.chemspider.com/Chemical-Structure.9489159.html (accessed 18:28, Jul 1, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.52 (Adapted Stein & Brown method) Melting Pt (deg C): 150.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-007 (Modified Grain method) Subcooled liquid VP: 9.55E-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): 4.074 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 544.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.835E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -8.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7796 Biowin2 (Non-Linear Model) : 0.9542 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2918 (weeks-months) Biowin4 (Primary Survey Model) : 3.6186 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2131 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6858 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): 0.00127 Pa (9.55E-006 mm Hg) Log Koa (Koawin est ): 12.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00236 Octanol/air (Koa) model: 0.276 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0784 Mackay model : 0.159 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.9460 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.338 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9850 Log Koc: 3.993 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.150 (BCF = 141.2) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 1.09E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.01E+007 hours (4.208E+005 days) Half-Life from Model Lake : 1.102E+008 hours (4.591E+006 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.000874 2.41 1000 Water 11.4 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.32 8.1e+003 0 Persistence Time: 1.85e+003 hr
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