Try beta.chemspider
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl (2S)-2-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-2,3-dihydro-1H-pyrrole-1-carboxylate
O=C(OC(C)(C)C)N1/C=C\C[C@H]1CO[Si](C(C)(C)C)(C)C
InChI=1S/C16H31NO3Si/c1-15(2,3)20-14(18)17-11-9-10-13(17)12-19-21(7,8)16(4,5)6/h9,11,13H,10,12H2,1-8H3/t13-/m0/s1
MSNZFYIYTGBUNF-ZDUSSCGKSA-N
CSID:9027998, http://www.chemspider.com/Chemical-Structure.9027998.html (accessed 02:03, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.13 (Adapted Stein & Brown method) Melting Pt (deg C): 94.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000142 (Modified Grain method) Subcooled liquid VP: 0.000666 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): 0.3923 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 113 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 : 3.69E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.493E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -4.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3100 Biowin2 (Non-Linear Model) : 0.0202 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0354 (months ) Biowin4 (Primary Survey Model) : 3.2822 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0316 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6706 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): 0.0888 Pa (0.000666 mm Hg) Log Koa (Koawin est ): 9.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38E-005 Octanol/air (Koa) model: 0.0024 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00122 Mackay model : 0.0027 Octanol/air (Koa) model: 0.161 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.6741 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.498 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): 0.00196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.057E+004 Log Koc: 4.313 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.850E-019 L/mol-sec Kb Half-Life at pH 8: 7.705E+016 years Kb Half-Life at pH 7: 7.705E+017 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.282 (BCF = 1913) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 3.69E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2811 hours (117.1 days) Half-Life from Model Lake : 3.082E+004 hours (1284 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.0497 2.66 1000 Water 7.67 1.44e+003 1000 Soil 58.6 2.88e+003 1000 Sediment 33.7 1.3e+004 0 Persistence Time: 2.42e+003 hr
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