- 2 of 2 defined stereocentres
(2R,3R)-5,7-Dimethyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trimethoxybenzoate
O=C(O[C@@H]2Cc3c(O[C@@H]2c1cc(O)c(O)c(O)c1)cc(cc3C)C)c4cc(OC)c(OC)c(OC)c4
InChI=1S/C27H28O9/c1-13-6-14(2)17-12-23(25(35-20(17)7-13)15-8-18(28)24(30)19(29)9-15)36-27(31)16-10-21(32-3)26(34-5)22(11-16)33-4/h6-11,23,25,28-30H,12H2,1-5H3/t23-,25-/m1/s1
AUKZNJYJENLLOD-ILBGXUMGSA-N
CSID:8227065, http://www.chemspider.com/Chemical-Structure.8227065.html (accessed 07:05, Apr 19, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.46 (Adapted Stein & Brown method) Melting Pt (deg C): 278.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.66E-017 (Modified Grain method) Subcooled liquid VP: 3.54E-014 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): 0.1162 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037365 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.182E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -22.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7244 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9543 (months ) Biowin4 (Primary Survey Model) : 3.5823 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6328 Biowin6 (MITI Non-Linear Model): 0.2307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3581 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): 4.72E-012 Pa (3.54E-014 mm Hg) Log Koa (Koawin est ): 27.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36E+005 Octanol/air (Koa) model: 3.73E+014 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 = 223.5815 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 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 : 1.418E+007 Log Koc: 7.152 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.936E-003 L/mol-sec Kb Half-Life at pH 8: 7.480 years Kb Half-Life at pH 7: 74.798 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.260 (BCF = 1820) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 2.22E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.877E+020 hours (2.449E+019 days) Half-Life from Model Lake : 6.411E+021 hours (2.671E+020 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 4.09e-010 1.15 1000 Water 5.59 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 23.1 1.3e+004 0 Persistence Time: 3.68e+003 hr
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