Try beta.chemspider
- 3 of 3 defined stereocentres
(2S,4R,5S)-5-Hydroxy-2,6-dimethyl-1-(phenylsulfonyl)-4-heptanyl formate
C[C@@H](C[C@H]([C@H](C(C)C)O)OC=O)CS(=O)(=O)C1=CC=CC=C1
InChI=1S/C16H24O5S/c1-12(2)16(18)15(21-11-17)9-13(3)10-22(19,20)14-7-5-4-6-8-14/h4-8,11-13,15-16,18H,9-10H2,1-3H3/t13-,15+,16-/m0/s1
QSLNGYQYBSLKRN-IMJJTQAJSA-N
CSID:9210001, http://www.chemspider.com/Chemical-Structure.9210001.html (accessed 01:16, Apr 30, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.71 (Adapted Stein & Brown method) Melting Pt (deg C): 158.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-009 (Modified Grain method) Subcooled liquid VP: 3.7E-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): 280.2 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2417.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.452E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -10.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0522 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7956 (weeks ) Biowin4 (Primary Survey Model) : 3.7372 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1784 Biowin6 (MITI Non-Linear Model): 0.0842 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0316 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): 4.93E-006 Pa (3.7E-008 mm Hg) Log Koa (Koawin est ): 11.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.608 Octanol/air (Koa) model: 0.225 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 0.947 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7224 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.046 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 183.7 Log Koc: 2.264 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.765E+000 L/mol-sec Kb Half-Life at pH 8: 2.131 days Kb Half-Life at pH 7: 21.305 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.021 (BCF = 0.953) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 1.43E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.42E+008 hours (3.092E+007 days) Half-Life from Model Lake : 8.094E+009 hours (3.373E+008 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.000806 8.09 1000 Water 26.1 360 1000 Soil 73.8 720 1000 Sediment 0.0718 3.24e+003 0 Persistence Time: 678 hr
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