- 2 of 2 defined stereocentres
(2S,3R)-2-(3,4-Dihydroxyphenoxy)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
O=C(O[C@@H]2Cc3c(O[C@@H]2Oc1ccc(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
InChI=1S/C22H18O11/c23-10-5-14(25)12-8-19(32-21(30)9-3-16(27)20(29)17(28)4-9)22(33-18(12)6-10)31-11-1-2-13(24)15(26)7-11/h1-7,19,22-29H,8H2/t19-,22+/m1/s1
QZGKDCYHFBGVCG-KNQAVFIVSA-N
CSID:8109468, http://www.chemspider.com/Chemical-Structure.8109468.html (accessed 02:59, Jun 7, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.70 (Adapted Stein & Brown method) Melting Pt (deg C): 304.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-019 (Modified Grain method) Subcooled liquid VP: 6.07E-016 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): 27.15 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0061646 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.55E-038 atm-m3/mole Group Method: 2.28E-035 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.930E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -35.644 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 38.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8327 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5300 (weeks-months) Biowin4 (Primary Survey Model) : 3.7789 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5590 Biowin6 (MITI Non-Linear Model): 0.1494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2181 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): 8.09E-014 Pa (6.07E-016 mm Hg) Log Koa (Koawin est ): 38.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71E+007 Octanol/air (Koa) model: 4.83E+025 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 = 215.5583 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.148E+006 Log Koc: 6.332 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.589E-002 L/mol-sec Kb Half-Life at pH 8: 1.383 years Kb Half-Life at pH 7: 13.826 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.344 (BCF = 22.05) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 2.28E-035 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.498E+031 hours (2.291E+030 days) Half-Life from Model Lake : 5.998E+032 hours (2.499E+031 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 6.28e-019 1.19 1000 Water 14.8 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.161 8.1e+003 0 Persistence Time: 1.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight