Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(2E)-2-Methyl-4-{(1R,4S,5R)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-5-[(3E)-3-methyl-5-(phenylsulfonyl)-3-penten-1-yl]-2-cyclopenten-1-yl}-2-buten-1-ol
O=S(=O)(c1ccccc1)C/C=C(\C)CC[C@H]2[C@](\C=C/[C@@H]2C3(OCCO3)C)(C)C\C=C(/C)CO
InChI=1S/C27H38O5S/c1-21(14-19-33(29,30)23-8-6-5-7-9-23)10-11-24-25(27(4)31-17-18-32-27)13-16-26(24,3)15-12-22(2)20-28/h5-9,12-14,16,24-25,28H,10-11,15,17-20H2,1-4H3/b21-14+,22-12+/t24-,25+,26-/m1/s1
ZPEWROHFNQDWBN-GAOOTIJFSA-N
CSID:9640497, http://www.chemspider.com/Chemical-Structure.9640497.html (accessed 12:41, May 5, 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) = 6.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.88 (Adapted Stein & Brown method) Melting Pt (deg C): 248.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-015 (Modified Grain method) Subcooled liquid VP: 7.82E-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): 0.00299 log Kow used: 6.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.47E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.099E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.49 (KowWin est) Log Kaw used: -10.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2542 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8906 (months ) Biowin4 (Primary Survey Model) : 2.9709 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0217 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1166 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): 1.04E-010 Pa (7.82E-013 mm Hg) Log Koa (Koawin est ): 16.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.88E+004 Octanol/air (Koa) model: 1.96E+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 = 262.5626 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.331 Min Ozone Reaction: OVERALL Ozone Rate Constant = 87.137497 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.938 Min 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 : 7465 Log Koc: 3.873 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 = 3.646 (BCF = 4427) log Kow used: 6.49 (estimated) Volatilization from Water: Henry LC: 9.47E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.347E+009 hours (5.612E+007 days) Half-Life from Model Lake : 1.469E+010 hours (6.123E+008 days) Removal In Wastewater Treatment: Total removal: 93.42 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.65 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 0.00262 0.239 1000 Water 1.97 1.44e+003 1000 Soil 32.4 2.88e+003 1000 Sediment 65.6 1.3e+004 0 Persistence Time: 4.31e+003 hr
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