- 5 of 5 defined stereocentres
4-(1,3-Benzodioxol-5-yl)-6-hydroxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-5-yl beta-D-glucopyranoside
C1C2=C(C=C3C=CC(=C(C3=C2C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)O1
InChI=1S/C25H22O11/c26-7-17-20(28)21(29)22(30)25(35-17)36-23-14(27)3-1-10-5-12-13(8-32-24(12)31)18(19(10)23)11-2-4-15-16(6-11)34-9-33-15/h1-6,17,20-22,25-30H,7-9H2/t17-,20-,21+,22-,25+/m1/s1
TXLXNBLWYBIYQL-FHBCLOHASA-N
CSID:8633984, http://www.chemspider.com/Chemical-Structure.8633984.html (accessed 20:10, Mar 23, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 766.50 (Adapted Stein & Brown method) Melting Pt (deg C): 337.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-024 (Modified Grain method) Subcooled liquid VP: 1.44E-020 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): 4258 log Kow used: -0.89 (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: Esters Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.346E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.89 (KowWin est) Log Kaw used: -23.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5250 Biowin2 (Non-Linear Model) : 0.0660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8500 (weeks ) Biowin4 (Primary Survey Model) : 3.9629 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6003 Biowin6 (MITI Non-Linear Model): 0.0273 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6150 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): 1.92E-018 Pa (1.44E-020 mm Hg) Log Koa (Koawin est ): 22.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+012 Octanol/air (Koa) model: 4.78E+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 = 438.0945 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.579 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 Hrs 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 : 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: -0.89 (estimated) Volatilization from Water: Henry LC: 1.62E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.069E+021 hours (3.362E+020 days) Half-Life from Model Lake : 8.802E+022 hours (3.668E+021 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 0.000675 0.451 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0715 3.24e+003 0 Persistence Time: 575 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight