Try beta.chemspider
- 3 of 3 defined stereocentres
(2S)-1-[(1R,2S)-1,11-Dihydroxy-2-isopropenyl-5-methyl-12-oxo-1,2,3,12-tetrahydropyrano[3,2-a]xanthen-8-yl]-3-hydroxy-3-methyl-2-butanyl formate
CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)C[C@@H](C(C)(C)O)OC=O)O
InChI=1S/C26H28O8/c1-12(2)15-10-32-24-13(3)8-17-20(21(24)22(15)29)23(30)19-16(28)7-6-14(25(19)34-17)9-18(33-11-27)26(4,5)31/h6-8,11,15,18,22,28-29,31H,1,9-10H2,2-5H3/t15-,18+,22-/m1/s1
GOKVXLNHAYUYGV-FXCLAUTBSA-N
CSID:8271705, http://www.chemspider.com/Chemical-Structure.8271705.html (accessed 15:18, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.67 (Adapted Stein & Brown method) Melting Pt (deg C): 265.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-017 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 0.00423 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.89217 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 : 3.27E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.649E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -14.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1693 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0198 (months ) Biowin4 (Primary Survey Model) : 3.4114 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4590 Biowin6 (MITI Non-Linear Model): 0.0949 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5276 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): 1.83E-012 Pa (1.37E-014 mm Hg) Log Koa (Koawin est ): 20.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+006 Octanol/air (Koa) model: 1.01E+008 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 = 209.9269 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 734.9 Log Koc: 2.866 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.442E-001 L/mol-sec Kb Half-Life at pH 8: 23.307 days Kb Half-Life at pH 7: 233.068 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.878 (BCF = 754.6) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 3.27E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.875E+013 hours (1.615E+012 days) Half-Life from Model Lake : 4.228E+014 hours (1.762E+013 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.00647 1.16 1000 Water 3.52 1.44e+003 1000 Soil 50 2.88e+003 1000 Sediment 46.5 1.3e+004 0 Persistence Time: 4.07e+003 hr
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