Try beta.chemspider
- 3 of 3 defined stereocentres
Methyl [(2R,3R,4S)-5-oxo-4-(phenylsulfanyl)-2-propyltetrahydro-3-furanyl]acetate
CCC[C@@H]1[C@H]([C@@H](C(=O)O1)SC2=CC=CC=C2)CC(=O)OC
InChI=1S/C16H20O4S/c1-3-7-13-12(10-14(17)19-2)15(16(18)20-13)21-11-8-5-4-6-9-11/h4-6,8-9,12-13,15H,3,7,10H2,1-2H3/t12-,13-,15+/m1/s1
MNTDSKPOFVPYNP-NFAWXSAZSA-N
CSID:9326086, http://www.chemspider.com/Chemical-Structure.9326086.html (accessed 00:09, Jul 6, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.25 (Adapted Stein & Brown method) Melting Pt (deg C): 144.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-007 (Modified Grain method) Subcooled liquid VP: 1.69E-006 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): 50.13 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5554 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.499E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -7.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0772 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8201 (weeks ) Biowin4 (Primary Survey Model) : 3.8656 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7096 Biowin6 (MITI Non-Linear Model): 0.5137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9580 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): 0.000225 Pa (1.69E-006 mm Hg) Log Koa (Koawin est ): 9.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0133 Octanol/air (Koa) model: 0.00204 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.325 Mackay model : 0.516 Octanol/air (Koa) model: 0.14 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8822 E-12 cm3/molecule-sec Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.158 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.42 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2531 Log Koc: 3.403 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 = 1.410 (BCF = 25.69) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 1.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.347E+005 hours (2.645E+004 days) Half-Life from Model Lake : 6.924E+006 hours (2.885E+005 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 0.0427 10.3 1000 Water 18 360 1000 Soil 81.8 720 1000 Sediment 0.188 3.24e+003 0 Persistence Time: 743 hr
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