Try beta.chemspider
- 3 of 3 defined stereocentres
Methyl (2aS,4S,7bS)-7-methyl-5-oxo-2a-[4-(trimethylsilyl)-3-butyn-1-yl]-1,2,2a,3,4,7b-hexahydro-6-oxa-4a-azacyclopenta[cd]indene-4-carboxylate
O=C(OC)[C@H]3N2C(=O)O\C(=C1\CC[C@]([C@@H]12)(CCC#C[Si](C)(C)C)C3)C
InChI=1S/C19H27NO4Si/c1-13-14-8-10-19(9-6-7-11-25(3,4)5)12-15(17(21)23-2)20(16(14)19)18(22)24-13/h15-16H,6,8-10,12H2,1-5H3/t15-,16+,19+/m0/s1
OLGMCOHTFTXYFD-FRQCXROJSA-N
CSID:9489401, http://www.chemspider.com/Chemical-Structure.9489401.html (accessed 01:59, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.05 (Adapted Stein & Brown method) Melting Pt (deg C): 185.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-008 (Modified Grain method) Subcooled liquid VP: 8.19E-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): 0.1175 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.044E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -6.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6452 Biowin2 (Non-Linear Model) : 0.7757 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2816 (weeks-months) Biowin4 (Primary Survey Model) : 3.5953 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1895 Biowin6 (MITI Non-Linear Model): 0.0377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0467 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): 0.000109 Pa (8.19E-007 mm Hg) Log Koa (Koawin est ): 11.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0275 Octanol/air (Koa) model: 0.0755 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.498 Mackay model : 0.687 Octanol/air (Koa) model: 0.858 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.4893 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.820 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.062370 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.335 Min Fraction sorbed to airborne particulates (phi): 0.593 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.792E+004 Log Koc: 4.253 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 = 3.495 (BCF = 3124) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 2.24E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.97E+004 hours (2071 days) Half-Life from Model Lake : 5.423E+005 hours (2.26E+004 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 0.0105 0.424 1000 Water 7.59 900 1000 Soil 48.3 1.8e+003 1000 Sediment 44.1 8.1e+003 0 Persistence Time: 1.85e+003 hr
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