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- 5 of 6 defined stereocentres
Ethyl (3aS,4S,5S,6R,6aS)-6-hydroxy-2-oxo-5-(phenylsulfinyl)hexahydro-2H-cyclopenta[b]furan-4-carboxylate
O=C2O[C@@H]3[C@@H](O)[C@@H](S(=O)c1ccccc1)[C@H](C(=O)OCC)[C@@H]3C2
InChI=1S/C16H18O6S/c1-2-21-16(19)12-10-8-11(17)22-14(10)13(18)15(12)23(20)9-6-4-3-5-7-9/h3-7,10,12-15,18H,2,8H2,1H3/t10-,12+,13+,14-,15-,23?/m0/s1
GZRHUMDSVZQWCQ-VDOMVUDLSA-N
CSID:9454175, http://www.chemspider.com/Chemical-Structure.9454175.html (accessed 14:35, 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) = -0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.32 (Adapted Stein & Brown method) Melting Pt (deg C): 204.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-012 (Modified Grain method) Subcooled liquid VP: 1.12E-010 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): 1.058e+004 log Kow used: -0.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2062e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.934E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.19 (KowWin est) Log Kaw used: -16.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2216 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9138 (weeks ) Biowin4 (Primary Survey Model) : 3.9518 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7269 Biowin6 (MITI Non-Linear Model): 0.3301 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0772 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.49E-008 Pa (1.12E-010 mm Hg) Log Koa (Koawin est ): 15.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 201 Octanol/air (Koa) model: 2.35E+003 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 = 87.6571 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.464 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 28.64 Log Koc: 1.457 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 = 0.500 (BCF = 3.162) log Kow used: -0.19 (estimated) Volatilization from Water: Henry LC: 1.65E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.527E+014 hours (2.72E+013 days) Half-Life from Model Lake : 7.121E+015 hours (2.967E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.15e-007 2.93 1000 Water 38.7 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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