Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(3R,5S)-3-[(E)-{(1R,3aS,7aR)-1-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}methyl]-1,3,4,5,6,7-hexahydro-2-benzothiophene-5-ol 2,2-dioxide
O=S2(=O)[C@@H](/C1=C(/CC[C@H](O)C1)C2)\C=C3/CCC[C@]4(C)[C@@H]([C@@H](/C=C/[C@H](C)C(C)C)C)CC[C@@H]34
InChI=1S/C28H44O3S/c1-18(2)19(3)8-9-20(4)25-12-13-26-21(7-6-14-28(25,26)5)15-27-24-16-23(29)11-10-22(24)17-32(27,30)31/h8-9,15,18-20,23,25-27,29H,6-7,10-14,16-17H2,1-5H3/b9-8+,21-15+/t19-,20+,23-,25+,26-,27+,28+/m0/s1
LYTLCKCMCADGOA-BXKIDZFASA-N
CSID:7826177, http://www.chemspider.com/Chemical-Structure.7826177.html (accessed 21:18, Jun 14, 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) = 7.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.55 (Adapted Stein & Brown method) Melting Pt (deg C): 229.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.88E-014 (Modified Grain method) Subcooled liquid VP: 1.41E-011 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): 0.000396 log Kow used: 7.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0084413 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.359E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.62 (KowWin est) Log Kaw used: -6.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5030 Biowin2 (Non-Linear Model) : 0.0157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1289 (months ) Biowin4 (Primary Survey Model) : 3.1590 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3338 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4037 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): 1.88E-009 Pa (1.41E-011 mm Hg) Log Koa (Koawin est ): 13.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+003 Octanol/air (Koa) model: 16.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 299.7378 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 307.3378 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.693 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.057 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 176.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 183.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 9.376 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 9.018 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.256E+006 Log Koc: 6.099 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 = 3.960 (BCF = 9124) log Kow used: 7.62 (estimated) Volatilization from Water: Henry LC: 1.53E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.214E+004 hours (3422 days) Half-Life from Model Lake : 8.962E+005 hours (3.734E+004 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00136 0.132 1000 Water 1.44 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.65e+003 hr
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