Try beta.chemspider
- Double-bond stereo
- 2 of 3 defined stereocentres
Methyl 6-({(4R,5S)-4-hydroxy-5-[(1E)-3-hydroxy-4-phenyl-1-buten-1-yl]-2-methyl-1-cyclopenten-1-yl}sulfanyl)hexanoate
O=C(OC)CCCCCS/C2=C(/C[C@@H](O)[C@@H]2/C=C/C(O)Cc1ccccc1)C
InChI=1S/C23H32O4S/c1-17-15-21(25)20(13-12-19(24)16-18-9-5-3-6-10-18)23(17)28-14-8-4-7-11-22(26)27-2/h3,5-6,9-10,12-13,19-21,24-25H,4,7-8,11,14-16H2,1-2H3/b13-12+/t19?,20-,21+/m0/s1
ORTFMEKFNFDQOQ-CMUHSUMKSA-N
CSID:8019885, http://www.chemspider.com/Chemical-Structure.8019885.html (accessed 08:25, May 20, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.45 (Adapted Stein & Brown method) Melting Pt (deg C): 214.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-013 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 0.04025 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5711 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 : 1.08E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.838E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -9.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2293 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7124 (weeks-months) Biowin4 (Primary Survey Model) : 3.6883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4142 Biowin6 (MITI Non-Linear Model): 0.1089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5095 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): 1.92E-009 Pa (1.44E-011 mm Hg) Log Koa (Koawin est ): 15.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+003 Octanol/air (Koa) model: 266 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 = 205.4721 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 213.0721 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.625 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.602 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 101.724998 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 108.724998 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.270 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.253 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 1416 Log Koc: 3.151 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.026 (BCF = 1061) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 1.08E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.09E+008 hours (4.543E+006 days) Half-Life from Model Lake : 1.19E+009 hours (4.956E+007 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.00504 0.222 1000 Water 5.89 900 1000 Soil 41.8 1.8e+003 1000 Sediment 52.4 8.1e+003 0 Persistence Time: 2.09e+003 hr
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