Try beta.chemspider
1-(Hexopyranosyloxy)-7-methyl-5-oxo-5,7a-dihydrocyclopenta[c]pyran-4a(1H)-yl 6-deoxyhexopyranoside
CC1C(C(C(C(O1)OC23C=COC(C2C(=CC3=O)C)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
InChI=1S/C21H30O13/c1-7-5-10(23)21(34-20-17(29)14(26)12(24)8(2)31-20)3-4-30-18(11(7)21)33-19-16(28)15(27)13(25)9(6-22)32-19/h3-5,8-9,11-20,22,24-29H,6H2,1-2H3
WDMQLCVSWBENIY-UHFFFAOYSA-N
CSID:297781, http://www.chemspider.com/Chemical-Structure.297781.html (accessed 10:29, Apr 25, 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) = -5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.87 (Adapted Stein & Brown method) Melting Pt (deg C): 311.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.32E-022 (Modified Grain method) Subcooled liquid VP: 1.21E-018 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): 1e+006 log Kow used: -5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.724E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.13 (KowWin est) Log Kaw used: -24.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2887 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9571 (weeks ) Biowin4 (Primary Survey Model) : 3.8219 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7918 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1273 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): 1.61E-016 Pa (1.21E-018 mm Hg) Log Koa (Koawin est ): 18.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E+010 Octanol/air (Koa) model: 2.13E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 283.0856 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.204 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.268749 E-17 cm3/molecule-sec Half-Life = 0.139 Days (at 7E11 mol/cm3) Half-Life = 3.326 Hrs Fraction sorbed to airborne particulates (phi): 1 (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 = 0.500 (BCF = 3.162) log Kow used: -5.13 (estimated) Volatilization from Water: Henry LC: 2.09E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.204E+022 hours (2.585E+021 days) Half-Life from Model Lake : 6.768E+023 hours (2.82E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 8.87e-007 0.713 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight