Try beta.chemspider
- 2 of 2 defined stereocentres
(4R,5R)-5-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-4-hydroxydihydro-2(3H)-furanone
O=C1O[C@H](CO[Si](C)(C(C)(C)C)C)[C@H](O)C1
InChI=1S/C11H22O4Si/c1-11(2,3)16(4,5)14-7-9-8(12)6-10(13)15-9/h8-9,12H,6-7H2,1-5H3/t8-,9-/m1/s1
SDCFTMGYNDVBRM-RKDXNWHRSA-N
CSID:9921649, http://www.chemspider.com/Chemical-Structure.9921649.html (accessed 14:39, Aug 1, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.37 (Adapted Stein & Brown method) Melting Pt (deg C): 87.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-006 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 970.5 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96340 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 : 2.56E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.852E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -6.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7792 Biowin2 (Non-Linear Model) : 0.9519 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7428 (weeks-months) Biowin4 (Primary Survey Model) : 3.6972 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6477 Biowin6 (MITI Non-Linear Model): 0.4419 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3935 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): 0.0014 Pa (1.05E-005 mm Hg) Log Koa (Koawin est ): 9.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00214 Octanol/air (Koa) model: 0.000407 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0718 Mackay model : 0.146 Octanol/air (Koa) model: 0.0316 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.7567 E-12 cm3/molecule-sec Half-Life = 0.602 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.228 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.72 Log Koc: 1.588 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 = 1.028 (BCF = 10.68) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 2.56E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.59E+005 hours (1.496E+004 days) Half-Life from Model Lake : 3.916E+006 hours (1.632E+005 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.0236 14.5 1000 Water 19.4 900 1000 Soil 80.5 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.5e+003 hr
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