Try beta.chemspider
- 3 of 3 defined stereocentres
Methyl (5R,6S,7R)-7-(hydroxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxole-6-carboxylate
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]([C@@H](C(=O)C3=CC4=C(C=C23)OCO4)CO)C(=O)OC
InChI=1S/C23H24O9/c1-27-17-5-11(6-18(28-2)22(17)29-3)19-12-7-15-16(32-10-31-15)8-13(12)21(25)14(9-24)20(19)23(26)30-4/h5-8,14,19-20,24H,9-10H2,1-4H3/t14-,19+,20+/m0/s1
ZOGBVXILEBPEES-VHKYSDTDSA-N
CSID:8750659, http://www.chemspider.com/Chemical-Structure.8750659.html (accessed 22:32, Apr 28, 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) = 0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.17 (Adapted Stein & Brown method) Melting Pt (deg C): 237.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-014 (Modified Grain method) Subcooled liquid VP: 4.29E-012 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): 2092 log Kow used: 0.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.413 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.136E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.46 (KowWin est) Log Kaw used: -18.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1102 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1765 (months ) Biowin4 (Primary Survey Model) : 3.7715 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9107 Biowin6 (MITI Non-Linear Model): 0.5893 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4071 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): 5.72E-010 Pa (4.29E-012 mm Hg) Log Koa (Koawin est ): 18.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.24E+003 Octanol/air (Koa) model: 1.55E+006 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 = 225.2557 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.570 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 140.1 Log Koc: 2.146 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.146E-006 L/mol-sec Kb Half-Life at pH 8: 6980.589 years Kb Half-Life at pH 7: 6.981E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.46 (estimated) Volatilization from Water: Henry LC: 1.12E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.103E+017 hours (4.597E+015 days) Half-Life from Model Lake : 1.204E+018 hours (5.015E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.13e-008 1.14 1000 Water 47.5 1.44e+003 1000 Soil 52.4 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 1.21e+003 hr
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