Try beta.chemspider
- Charge
- 4 of 4 defined stereocentres
(E)-{(3S)-3-Hydroxy-3-[(4R,4'R,5R)-2,2,2',2'-tetramethyl-4,4'-bi-1,3-dioxol-5-yl]propylidene}(phenyl)sulfonium
O[C@H]([C@H]1OC(O[C@@H]1[C@@H]2OC(OC2)(C)C)(C)C)C\C=[S+]\c3ccccc3
InChI=1S/C19H27O5S/c1-18(2)21-12-15(22-18)17-16(23-19(3,4)24-17)14(20)10-11-25-13-8-6-5-7-9-13/h5-9,11,14-17,20H,10,12H2,1-4H3/q+1/t14-,15+,16+,17+/m0/s1
JVMDPGFPGVHYIX-YLFCFFPRSA-N
CSID:8174576, http://www.chemspider.com/Chemical-Structure.8174576.html (accessed 10:16, Jun 3, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.91 (Adapted Stein & Brown method) Melting Pt (deg C): 178.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-010 (Modified Grain method) Subcooled liquid VP: 6.12E-009 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): 0.944 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 193.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.910E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8984 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1079 (months ) Biowin4 (Primary Survey Model) : 3.1046 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0340 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6132 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): 8.16E-007 Pa (6.12E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.4745 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.233 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.990 (BCF = 97.82) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 7.91E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.421E+007 hours (5.92E+005 days) Half-Life from Model Lake : 1.55E+008 hours (6.459E+006 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.0368 4.47 1000 Water 9.43 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 6.4 1.3e+004 0 Persistence Time: 2.45e+003 hr
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