Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-butanyl 4-methylbenzenesulfonate
O=S(=O)(O[C@H](C)CCO[Si](C(C)(C)C)(C)C)c1ccc(cc1)C
InChI=1S/C17H30O4SSi/c1-14-8-10-16(11-9-14)22(18,19)21-15(2)12-13-20-23(6,7)17(3,4)5/h8-11,15H,12-13H2,1-7H3/t15-/m1/s1
POKPZVNLNHPQPQ-OAHLLOKOSA-N
CSID:9900681, http://www.chemspider.com/Chemical-Structure.9900681.html (accessed 21:57, Jun 15, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.59 (Adapted Stein & Brown method) Melting Pt (deg C): 149.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-007 (Modified Grain method) Subcooled liquid VP: 7.61E-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): 0.1852 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0694 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 : 1.07E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.039E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -4.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4476 Biowin2 (Non-Linear Model) : 0.0381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1198 (months ) Biowin4 (Primary Survey Model) : 3.1084 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1620 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8429 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): 0.00101 Pa (7.61E-006 mm Hg) Log Koa (Koawin est ): 9.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00296 Octanol/air (Koa) model: 0.000975 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0965 Mackay model : 0.191 Octanol/air (Koa) model: 0.0724 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.8916 E-12 cm3/molecule-sec Half-Life = 0.718 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.619 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.685E+005 Log Koc: 5.227 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 = 3.333 (BCF = 2151) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 1.07E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1038 hours (43.25 days) Half-Life from Model Lake : 1.148E+004 hours (478.5 days) Removal In Wastewater Treatment: Total removal: 83.99 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.227 17.2 1000 Water 6.94 1.44e+003 1000 Soil 57.5 2.88e+003 1000 Sediment 35.3 1.3e+004 0 Persistence Time: 2.62e+003 hr
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