Try beta.chemspider
- 3 of 3 defined stereocentres
(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-thiochromen-6-yl acetate
Cc1c(c2c(c(c1OC(=O)C)C)CC[C@@](S2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
InChI=1S/C31H52O2S/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1
PHDCNCCBUMXPPQ-CEFNRUSXSA-N
CSID:116350, http://www.chemspider.com/Chemical-Structure.116350.html (accessed 02:04, 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) = 12.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.66 (Adapted Stein & Brown method) Melting Pt (deg C): 217.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-010 (Modified Grain method) Subcooled liquid VP: 1.47E-008 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): 1.038e-008 log Kow used: 12.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8882e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.055E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 12.78 (KowWin est) Log Kaw used: -2.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7238 Biowin2 (Non-Linear Model) : 0.6753 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7476 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9439 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0529 Biowin6 (MITI Non-Linear Model): 0.0176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4245 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): 1.96E-006 Pa (1.47E-008 mm Hg) Log Koa (Koawin est ): 14.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53 Octanol/air (Koa) model: 178 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.8031 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.080 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.099E+007 Log Koc: 7.785 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.099E+000 L/mol-sec Kb Half-Life at pH 8: 7.301 days Kb Half-Life at pH 7: 73.010 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 12.78 (estimated) Volatilization from Water: Henry LC: 0.000203 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.633 hours Half-Life from Model Lake : 279.6 hours (11.65 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00843 2.16 1000 Water 0.733 4.32e+003 1000 Soil 40.6 8.64e+003 1000 Sediment 58.6 3.89e+004 0 Persistence Time: 1.1e+004 hr
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