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- 1 of 1 defined stereocentres
(3S)-3-{[Dimethyl(phenyl)silyl]oxy}-3-methyldihydro-2(3H)-furanone
O=C2OCC[C@@]2(O[Si](c1ccccc1)(C)C)C
InChI=1S/C13H18O3Si/c1-13(9-10-15-12(13)14)16-17(2,3)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/t13-/m0/s1
WNGNXIXGWDCZBA-ZDUSSCGKSA-N
CSID:8530204, http://www.chemspider.com/Chemical-Structure.8530204.html (accessed 14:32, Apr 23, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.40 (Adapted Stein & Brown method) Melting Pt (deg C): 96.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-005 (Modified Grain method) Subcooled liquid VP: 0.000161 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): 255.7 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1191.4 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 : 1.31E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.226E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -3.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7467 Biowin2 (Non-Linear Model) : 0.9736 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5960 (weeks-months) Biowin4 (Primary Survey Model) : 3.5669 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4604 Biowin6 (MITI Non-Linear Model): 0.3263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0640 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): 0.0215 Pa (0.000161 mm Hg) Log Koa (Koawin est ): 5.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00014 Octanol/air (Koa) model: 9.14E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00502 Mackay model : 0.0111 Octanol/air (Koa) model: 7.31E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4748 E-12 cm3/molecule-sec Half-Life = 1.652 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.823 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00804 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3439 Log Koc: 3.536 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.071 (BCF = 11.77) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 1.31E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 72.33 hours (3.014 days) Half-Life from Model Lake : 921.8 hours (38.41 days) Removal In Wastewater Treatment: Total removal: 3.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.53 percent Total to Air: 0.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.61 39.6 1000 Water 25.2 900 1000 Soil 73 1.8e+003 1000 Sediment 0.147 8.1e+003 0 Persistence Time: 856 hr
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