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- Double-bond stereo
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl (2R)-2-[(1Z)-4-bromo-1-(trimethylsilyl)-1-buten-1-yl]-1-pyrrolidinecarboxylate
CC(C)(C)OC(=O)N1CCC[C@@H]1/C(=C/CCBr)/[Si](C)(C)C
InChI=1S/C16H30BrNO2Si/c1-16(2,3)20-15(19)18-12-8-9-13(18)14(10-7-11-17)21(4,5)6/h10,13H,7-9,11-12H2,1-6H3/b14-10-/t13-/m1/s1
TYKQZRHNAZUERR-JFBXQDQPSA-N
CSID:10018396, http://www.chemspider.com/Chemical-Structure.10018396.html (accessed 02:01, 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) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.01 (Adapted Stein & Brown method) Melting Pt (deg C): 121.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.4E-006 (Modified Grain method) Subcooled liquid VP: 8.52E-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): 0.01072 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0084187 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.343E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -4.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4178 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1375 (months ) Biowin4 (Primary Survey Model) : 3.3802 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1077 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0414 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): 0.0114 Pa (8.52E-005 mm Hg) Log Koa (Koawin est ): 11.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000264 Octanol/air (Koa) model: 0.0555 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00945 Mackay model : 0.0207 Octanol/air (Koa) model: 0.816 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.0788 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.166 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): 0.0151 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.711E+004 Log Koc: 4.433 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.399E-018 L/mol-sec Kb Half-Life at pH 8: 1.570E+016 years Kb Half-Life at pH 7: 1.570E+017 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.350 (BCF = 2.241e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 3.93E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2892 hours (120.5 days) Half-Life from Model Lake : 3.172E+004 hours (1321 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 0.0152 1.43 1000 Water 1.89 1.44e+003 1000 Soil 32.1 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.37e+003 hr
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