Try beta.chemspider
- 4 of 4 defined stereocentres
2-[(2,5-Dihydroxy-3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}phenyl)sulfanyl]benzoic acid
C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=CC(=C3)O)SC4=CC=CC=C4C(=O)O)O)CCC=C2C)C
InChI=1S/C28H34O4S/c1-17-8-7-11-24-27(17,3)13-12-18(2)28(24,4)16-19-14-20(29)15-23(25(19)30)33-22-10-6-5-9-21(22)26(31)32/h5-6,8-10,14-15,18,24,29-30H,7,11-13,16H2,1-4H3,(H,31,32)/t18-,24+,27+,28+/m0/s1
PXYOTUPOITWOPU-JWNPUDRZSA-N
CSID:9617568, http://www.chemspider.com/Chemical-Structure.9617568.html (accessed 05:41, Jun 1, 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) = 8.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.82 (Adapted Stein & Brown method) Melting Pt (deg C): 268.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-016 (Modified Grain method) Subcooled liquid VP: 1.51E-013 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): 0.0001219 log Kow used: 8.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042511 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.04E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.607E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.85 (KowWin est) Log Kaw used: -14.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6207 Biowin2 (Non-Linear Model) : 0.0956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8695 (months ) Biowin4 (Primary Survey Model) : 2.8862 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0698 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8927 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): 2.01E-011 Pa (1.51E-013 mm Hg) Log Koa (Koawin est ): 23.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E+005 Octanol/air (Koa) model: 5.28E+010 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 = 301.4197 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.549 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 1.395E+007 Log Koc: 7.145 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 = 1.000 (BCF = 10) log Kow used: 8.85 (estimated) Volatilization from Water: Henry LC: 8.04E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.573E+013 hours (6.554E+011 days) Half-Life from Model Lake : 1.716E+014 hours (7.15E+012 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 0.0015 0.693 1000 Water 1.2 1.44e+003 1000 Soil 39.4 2.88e+003 1000 Sediment 59.3 1.3e+004 0 Persistence Time: 5.83e+003 hr
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