Try beta.chemspider
Methyl 2-S-benzyl-3,4-O-1,1-cyclohexanediyl-2-thiopentopyranoside
COC1C(C2C(CO1)OC3(O2)CCCCC3)SCc4ccccc4
InChI=1S/C19H26O4S/c1-20-18-17(24-13-14-8-4-2-5-9-14)16-15(12-21-18)22-19(23-16)10-6-3-7-11-19/h2,4-5,8-9,15-18H,3,6-7,10-13H2,1H3
WQVNBEOWEQNGAD-UHFFFAOYSA-N
CSID:242018, http://www.chemspider.com/Chemical-Structure.242018.html (accessed 04:57, May 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.26 (Adapted Stein & Brown method) Melting Pt (deg C): 162.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.81E-008 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 4.887 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.845 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.370E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -10.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8646 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1999 (months ) Biowin4 (Primary Survey Model) : 3.1546 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1031 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4353 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): 0.000268 Pa (2.01E-006 mm Hg) Log Koa (Koawin est ): 14.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0112 Octanol/air (Koa) model: 54.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.288 Mackay model : 0.472 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.4919 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.450 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 68.88 Log Koc: 1.838 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 = 2.095 (BCF = 124.5) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 4.68E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.342E+009 hours (9.759E+007 days) Half-Life from Model Lake : 2.555E+010 hours (1.065E+009 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 3.37e-006 2.9 1000 Water 8.98 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.07 1.3e+004 0 Persistence Time: 2.85e+003 hr
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