Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,2R)-1-Hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propanyl 4-hydroxy-3,5-dimethoxybenzoate
COc1cc(ccc1[C@@H]([C@@H](Cc2ccc(cc2)O)OC(=O)c3cc(c(c(c3)OC)O)OC)O)O
InChI=1S/C25H26O9/c1-31-19-13-17(27)8-9-18(19)23(28)22(10-14-4-6-16(26)7-5-14)34-25(30)15-11-20(32-2)24(29)21(12-15)33-3/h4-9,11-13,22-23,26-29H,10H2,1-3H3/t22-,23+/m1/s1
ISBPEYMYDJMZGH-PKTZIBPZSA-N
CSID:553087, http://www.chemspider.com/Chemical-Structure.553087.html (accessed 02:44, Apr 27, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.57 (Adapted Stein & Brown method) Melting Pt (deg C): 272.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-017 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 12.57 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9237 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.694E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -24.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6543 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3796 (weeks-months) Biowin4 (Primary Survey Model) : 3.8093 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5548 Biowin6 (MITI Non-Linear Model): 0.2699 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5648 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): 2.44E-012 Pa (1.83E-014 mm Hg) Log Koa (Koawin est ): 28.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+006 Octanol/air (Koa) model: 6.27E+015 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 = 217.2454 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.591 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 : 1.436E+005 Log Koc: 5.157 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.442E-002 L/mol-sec Kb Half-Life at pH 8: 1.523 years Kb Half-Life at pH 7: 15.230 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.386 (BCF = 24.31) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 3.4E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.735E+023 hours (1.556E+022 days) Half-Life from Model Lake : 4.075E+024 hours (1.698E+023 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 2.34e-012 1.18 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.94 8.1e+003 0 Persistence Time: 1.84e+003 hr
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