Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-4-(Benzyloxy)-3-hydroxybutyl 2,4,6-triisopropylbenzenesulfonate
O=S(=O)(OCC[C@H](O)COCc1ccccc1)c2c(cc(cc2C(C)C)C(C)C)C(C)C
InChI=1S/C26H38O5S/c1-18(2)22-14-24(19(3)4)26(25(15-22)20(5)6)32(28,29)31-13-12-23(27)17-30-16-21-10-8-7-9-11-21/h7-11,14-15,18-20,23,27H,12-13,16-17H2,1-6H3/t23-/m0/s1
FYCHIZPGCQEWRZ-QHCPKHFHSA-N
CSID:8847099, http://www.chemspider.com/Chemical-Structure.8847099.html (accessed 09:44, Apr 26, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.12 (Adapted Stein & Brown method) Melting Pt (deg C): 236.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-014 (Modified Grain method) Subcooled liquid VP: 4.97E-012 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): 0.006747 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030759 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.346E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -10.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6308 Biowin2 (Non-Linear Model) : 0.0877 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1255 (months ) Biowin4 (Primary Survey Model) : 3.0993 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4290 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5550 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): 6.63E-010 Pa (4.97E-012 mm Hg) Log Koa (Koawin est ): 16.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.53E+003 Octanol/air (Koa) model: 1.81E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.5705 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.015 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.483E+004 Log Koc: 4.929 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 = 3.396 (BCF = 2490) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 4.79E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.629E+009 hours (1.095E+008 days) Half-Life from Model Lake : 2.868E+010 hours (1.195E+009 days) Removal In Wastewater Treatment: Total removal: 92.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.96 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 0.0439 6.03 1000 Water 2.4 1.44e+003 1000 Soil 39.5 2.88e+003 1000 Sediment 58.1 1.3e+004 0 Persistence Time: 4.39e+003 hr
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