Try beta.chemspider
- 3 of 3 defined stereocentres
(2S)-4-Penten-2-yl (2S,3S)-2,3-bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-6-heptenoate
O=C(O[C@@H](C)C\C=C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C(C)(C)C)C)CC\C=C
InChI=1S/C24H48O4Si2/c1-14-16-18-20(27-29(10,11)23(4,5)6)21(22(25)26-19(3)17-15-2)28-30(12,13)24(7,8)9/h14-15,19-21H,1-2,16-18H2,3-13H3/t19-,20-,21-/m0/s1
OKWVZIXPKSPVGL-ACRUOGEOSA-N
CSID:9628726, http://www.chemspider.com/Chemical-Structure.9628726.html (accessed 04:26, Jul 9, 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) = 9.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.67 (Adapted Stein & Brown method) Melting Pt (deg C): 118.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-006 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 2.558e-005 log Kow used: 9.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28949 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 : 2.33E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.838E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.04 (KowWin est) Log Kaw used: -1.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3364 Biowin2 (Non-Linear Model) : 0.0549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9056 (months ) Biowin4 (Primary Survey Model) : 3.1107 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1300 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3965 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): 0.00325 Pa (2.44E-005 mm Hg) Log Koa (Koawin est ): 10.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000922 Octanol/air (Koa) model: 0.00282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0322 Mackay model : 0.0687 Octanol/air (Koa) model: 0.184 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.3139 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.522 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 0.0505 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.725E+006 Log Koc: 6.435 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.153E-001 L/mol-sec Kb Half-Life at pH 8: 69.580 days Kb Half-Life at pH 7: 1.905 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.012 (BCF = 102.8) log Kow used: 9.04 (estimated) Volatilization from Water: Henry LC: 0.00233 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.718 hours Half-Life from Model Lake : 208.9 hours (8.703 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0238 2.41 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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