Try beta.chemspider
- 4 of 4 defined stereocentres
Octyl 2-deoxy-1-thio-beta-D-arabino-hexopyranoside
S(CCCCCCCC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)C1)CO
InChI=1S/C14H28O4S/c1-2-3-4-5-6-7-8-19-13-9-11(16)14(17)12(10-15)18-13/h11-17H,2-10H2,1H3/t11-,12-,13+,14+/m1/s1
LHEPSZFFKMEWRF-MQYQWHSLSA-N
CSID:8532464, http://www.chemspider.com/Chemical-Structure.8532464.html (accessed 21:35, May 14, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.73 (Adapted Stein & Brown method) Melting Pt (deg C): 162.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-010 (Modified Grain method) Subcooled liquid VP: 3.45E-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): 170.6 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42851 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.63E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.000E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -10.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8456 Biowin2 (Non-Linear Model) : 0.6511 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3225 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0735 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7923 Biowin6 (MITI Non-Linear Model): 0.5406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8255 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): 4.6E-007 Pa (3.45E-009 mm Hg) Log Koa (Koawin est ): 12.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.52 Octanol/air (Koa) model: 1.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.8804 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.726 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.01 Log Koc: 1.204 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 = 1.014 (BCF = 10.33) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 5.63E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.778E+009 hours (7.41E+007 days) Half-Life from Model Lake : 1.94E+010 hours (8.084E+008 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.00494 1.45 1000 Water 21.4 208 1000 Soil 78.6 416 1000 Sediment 0.0881 1.87e+003 0 Persistence Time: 443 hr
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