Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,3R)-2,3-Butanediyl dibenzenesulfonate
O=S(=O)(O[C@H](C)[C@H](OS(=O)(=O)c1ccccc1)C)c2ccccc2
InChI=1S/C16H18O6S2/c1-13(21-23(17,18)15-9-5-3-6-10-15)14(2)22-24(19,20)16-11-7-4-8-12-16/h3-14H,1-2H3/t13-,14-/m1/s1
HOCAVBZYDDLIDF-ZIAGYGMSSA-N
CSID:9112777, http://www.chemspider.com/Chemical-Structure.9112777.html (accessed 17:33, May 16, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.59 (Adapted Stein & Brown method) Melting Pt (deg C): 208.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.04E-010 (Modified Grain method) Subcooled liquid VP: 4.48E-008 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): 47.54 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2182 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.167E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -9.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8274 Biowin2 (Non-Linear Model) : 0.7936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4246 (weeks-months) Biowin4 (Primary Survey Model) : 3.3231 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4083 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1727 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): 5.97E-006 Pa (4.48E-008 mm Hg) Log Koa (Koawin est ): 11.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.502 Octanol/air (Koa) model: 0.0624 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 0.833 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5090 E-12 cm3/molecule-sec Half-Life = 2.372 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.466 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.171E+004 Log Koc: 4.790 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 = 1.095 (BCF = 12.45) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 2.06E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.47E+007 hours (2.279E+006 days) Half-Life from Model Lake : 5.968E+008 hours (2.486E+007 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 0.00498 56.9 1000 Water 17.9 900 1000 Soil 81.9 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 1.58e+003 hr
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