Try beta.chemspider
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl (5S)-7-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-2,2-dimethyl-3-oxa-1-azaspiro[4.4]non-6-ene-1-carboxylate
CC1(N([C@]2(CCC(=C2)CO[Si](C)(C)C(C)(C)C)CO1)C(=O)OC(C)(C)C)C
InChI=1S/C21H39NO4Si/c1-18(2,3)26-17(23)22-20(7,8)24-15-21(22)12-11-16(13-21)14-25-27(9,10)19(4,5)6/h13H,11-12,14-15H2,1-10H3/t21-/m0/s1
QGOQVLOIZNWLOR-NRFANRHFSA-N
CSID:9102671, http://www.chemspider.com/Chemical-Structure.9102671.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) = 7.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.51 (Adapted Stein & Brown method) Melting Pt (deg C): 151.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-006 (Modified Grain method) Subcooled liquid VP: 1.97E-005 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): 0.001461 log Kow used: 7.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.622 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 : 7.86E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.617E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.42 (KowWin est) Log Kaw used: -5.493 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4453 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4166 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8442 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1235 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9614 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): 0.00263 Pa (1.97E-005 mm Hg) Log Koa (Koawin est ): 12.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00114 Octanol/air (Koa) model: 2.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0396 Mackay model : 0.0837 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.6769 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.238 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.0617 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.9E+004 Log Koc: 4.462 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.258E-020 L/mol-sec Kb Half-Life at pH 8: 6.742E+017 years Kb Half-Life at pH 7: 6.742E+018 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.236 (BCF = 1.72e+004) log Kow used: 7.42 (estimated) Volatilization from Water: Henry LC: 7.86E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.486E+004 hours (619 days) Half-Life from Model Lake : 1.622E+005 hours (6760 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00606 1.49 1000 Water 0.774 4.32e+003 1000 Soil 40.7 8.64e+003 1000 Sediment 58.5 3.89e+004 0 Persistence Time: 1.08e+004 hr
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