- 5 of 5 defined stereocentres
(1S)-1,5-Anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-4-yl)-D-glucitol
c1c2c(cc(c1O)O)oc3c(c2=O)c(cc(c3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1
CDYBOKJASDEORM-HBVDJMOISA-N
CSID:4477132, http://www.chemspider.com/Chemical-Structure.4477132.html (accessed 15:17, Mar 29, 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) = -2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.86 (Adapted Stein & Brown method) Melting Pt (deg C): 324.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-023 (Modified Grain method) Subcooled liquid VP: 1.26E-019 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): 8.131e+005 log Kow used: -2.32 (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: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.554E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.32 (KowWin est) Log Kaw used: -24.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5219 Biowin2 (Non-Linear Model) : 0.9802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2491 (weeks ) Biowin4 (Primary Survey Model) : 4.1396 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9996 Biowin6 (MITI Non-Linear Model): 0.3623 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2818 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): 1.68E-017 Pa (1.26E-019 mm Hg) Log Koa (Koawin est ): 22.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+011 Octanol/air (Koa) model: 8.65E+009 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 = 419.7096 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.349 Min Ozone Reaction: OVERALL Ozone Rate Constant = 316.075012 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.221 Min Reaction With Nitrate Radicals May Be Important! 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 : 29.46 Log Koc: 1.469 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: -2.32 (estimated) Volatilization from Water: Henry LC: 3.32E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.624E+023 hours (1.51E+022 days) Half-Life from Model Lake : 3.954E+024 hours (1.647E+023 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 1.47e-006 0.0762 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