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- 2 of 2 defined stereocentres
Methyl allyl[(1S,6R)-3-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-6-ethyl-6-formyl-2-cyclohexen-1-yl]carbamate
O=C(OC)N([C@H]1\C=C(\O[Si](C(C)(C)C)(C)C)CC[C@]1(C=O)CC)C\C=C
InChI=1S/C20H35NO4Si/c1-9-13-21(18(23)24-6)17-14-16(11-12-20(17,10-2)15-22)25-26(7,8)19(3,4)5/h9,14-15,17H,1,10-13H2,2-8H3/t17-,20-/m0/s1
PMDSJVCHSGSOBY-PXNSSMCTSA-N
CSID:9581308, http://www.chemspider.com/Chemical-Structure.9581308.html (accessed 21:49, Jun 26, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.82 (Adapted Stein & Brown method) Melting Pt (deg C): 146.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.89E-007 (Modified Grain method) Subcooled liquid VP: 9.93E-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): 0.0702 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.213E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -6.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5622 Biowin2 (Non-Linear Model) : 0.9116 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9073 (months ) Biowin4 (Primary Survey Model) : 3.3806 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2584 Biowin6 (MITI Non-Linear Model): 0.0441 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7095 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): 0.00132 Pa (9.93E-006 mm Hg) Log Koa (Koawin est ): 12.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00227 Octanol/air (Koa) model: 0.841 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0757 Mackay model : 0.153 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.3029 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.291E+004 Log Koc: 4.517 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.964E-022 L/mol-sec Kb Half-Life at pH 8: 7.410E+019 years Kb Half-Life at pH 7: 7.410E+020 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.586 (BCF = 3853) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 2.65E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.316E+005 hours (1.798E+004 days) Half-Life from Model Lake : 4.708E+006 hours (1.962E+005 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.00541 0.881 1000 Water 4.26 1.44e+003 1000 Soil 54.1 2.88e+003 1000 Sediment 41.6 1.3e+004 0 Persistence Time: 3.75e+003 hr
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