Try beta.chemspider
- 2 of 3 defined stereocentres
2-Methyl-2-propanyl (2S,4R)-4-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-[(2R)-4-ethoxy-1-nitro-4-oxo-2-butanyl]-1-pyrrolidinecarboxylate
[O-][N+](=O)CC([C@H]1N(C(=O)OC(C)(C)C)C[C@H](O[Si](C(C)(C)C)(C)C)C1)CC(=O)OCC
InChI=1S/C21H40N2O7Si/c1-10-28-18(24)11-15(13-23(26)27)17-12-16(30-31(8,9)21(5,6)7)14-22(17)19(25)29-20(2,3)4/h15-17H,10-14H2,1-9H3/t15?,16-,17+/m1/s1
ZBOWIZWYNSXULI-FGJGXXMFSA-N
CSID:8941722, http://www.chemspider.com/Chemical-Structure.8941722.html (accessed 01:44, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.19 (Adapted Stein & Brown method) Melting Pt (deg C): 161.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-008 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 0.01313 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.119 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 : 7.54E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.345E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -10.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4141 Biowin2 (Non-Linear Model) : 0.1312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8505 (months ) Biowin4 (Primary Survey Model) : 3.2988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0572 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6257 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): 0.000171 Pa (1.28E-006 mm Hg) Log Koa (Koawin est ): 15.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0176 Octanol/air (Koa) model: 1.91E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.388 Mackay model : 0.584 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.5267 E-12 cm3/molecule-sec Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.331 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.832E+004 Log Koc: 4.835 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.685E-002 L/mol-sec Kb Half-Life at pH 8: 1.303 years Kb Half-Life at pH 7: 13.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.445 (BCF = 2789) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 7.54E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.667E+009 hours (6.944E+007 days) Half-Life from Model Lake : 1.818E+010 hours (7.575E+008 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 4.53e-006 6.66 1000 Water 4.56 1.44e+003 1000 Soil 64.6 2.88e+003 1000 Sediment 30.9 1.3e+004 0 Persistence Time: 4.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight