Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,3R,4R,5R)-1,3-Dihydroxy-4,5-bis[(4-hydroxy-3-methoxybenzoyl)oxy]cyclohexanecarboxylic acid
COc1cc(ccc1O)C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2OC(=O)c3ccc(c(c3)OC)O)O)(C(=O)O)O
InChI=1S/C23H24O12/c1-32-16-7-11(3-5-13(16)24)20(27)34-18-10-23(31,22(29)30)9-15(26)19(18)35-21(28)12-4-6-14(25)17(8-12)33-2/h3-8,15,18-19,24-26,31H,9-10H2,1-2H3,(H,29,30)/t15-,18-,19-,23+/m1/s1
NNIPMYIDMKBMBF-ALIIGJLFSA-N
CSID:10363137, http://www.chemspider.com/Chemical-Structure.10363137.html (accessed 09:54, Apr 26, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.41 (Adapted Stein & Brown method) Melting Pt (deg C): 288.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-019 (Modified Grain method) Subcooled liquid VP: 3.35E-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): 50.81 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1549 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.78E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.165E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -23.709 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4044 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7003 (weeks-months) Biowin4 (Primary Survey Model) : 4.1904 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9903 Biowin6 (MITI Non-Linear Model): 0.5514 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8292 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): 4.47E-014 Pa (3.35E-016 mm Hg) Log Koa (Koawin est ): 25.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.72E+007 Octanol/air (Koa) model: 9.1E+012 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 = 83.6943 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.534 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.357E-003 L/mol-sec Kb Half-Life at pH 8: 4.100 years Kb Half-Life at pH 7: 40.998 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 4.78E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.718E+022 hours (1.133E+021 days) Half-Life from Model Lake : 2.965E+023 hours (1.235E+022 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 2.69e-009 3.07 1000 Water 25.7 900 1000 Soil 74.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.35e+003 hr
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