Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(3S,4E,6Z,8S,10E)-12-Hydroxy-6,8,10-trimethyl-1-(phenylsulfonyl)-4,6,10-dodecatrien-3-yl pivalate
O=S(=O)(c1ccccc1)CC[C@H](OC(=O)C(C)(C)C)\C=C\C(=C/[C@@H](C)CC(=C/CO)/C)C
InChI=1S/C26H38O5S/c1-20(18-22(3)19-21(2)14-16-27)12-13-23(31-25(28)26(4,5)6)15-17-32(29,30)24-10-8-7-9-11-24/h7-14,18,22-23,27H,15-17,19H2,1-6H3/b13-12+,20-18-,21-14+/t22-,23-/m1/s1
GNCWISSHYHWRSD-UHIUIDEXSA-N
CSID:9515141, http://www.chemspider.com/Chemical-Structure.9515141.html (accessed 05:23, Apr 27, 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) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.21 (Adapted Stein & Brown method) Melting Pt (deg C): 229.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-014 (Modified Grain method) Subcooled liquid VP: 5.7E-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): 0.006328 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.61148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.502E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -9.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8044 Biowin2 (Non-Linear Model) : 0.8471 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2868 (weeks-months) Biowin4 (Primary Survey Model) : 3.3901 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0729 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4518 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): 7.6E-010 Pa (5.7E-012 mm Hg) Log Koa (Koawin est ): 15.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.95E+003 Octanol/air (Koa) model: 914 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 = 299.3938 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.722 Min Ozone Reaction: OVERALL Ozone Rate Constant = 143.000000 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.540 Min Reaction With Nitrate Radicals May Be Important! 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 : 4.951E+004 Log Koc: 4.695 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.484E-003 L/mol-sec Kb Half-Life at pH 8: 14.801 years Kb Half-Life at pH 7: 148.010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.421 (BCF = 2639) log Kow used: 6.20 (estimated) Volatilization from Water: Henry LC: 1.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.211E+008 hours (5.045E+006 days) Half-Life from Model Lake : 1.321E+009 hours (5.504E+007 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 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 0.00284 0.157 1000 Water 3.36 900 1000 Soil 33.1 1.8e+003 1000 Sediment 63.6 8.1e+003 0 Persistence Time: 2.63e+003 hr
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