Try beta.chemspider
- 1 of 2 defined stereocentres
12-{[(2S)-3,3-Dimethyl-2-oxiranyl](hydroxy)methyl}-5,8-dihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one
C[C@]1(O[C@H]1C(O)c2c3c(c(c4c2oc5c(c4=O)cc(cc5)O)O)C=CC(O3)(C)C)C
InChI=1S/C23H22O7/c1-22(2)8-7-11-16(25)14-17(26)12-9-10(24)5-6-13(12)28-20(14)15(19(11)29-22)18(27)21-23(3,4)30-21/h5-9,18,21,24-25,27H,1-4H3/t18?,21-/m0/s1
MDJODYOPXIPBEH-ZYZRXSCRSA-N
CSID:10269291, http://www.chemspider.com/Chemical-Structure.10269291.html (accessed 09:10, Apr 30, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.55 (Adapted Stein & Brown method) Melting Pt (deg C): 251.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-016 (Modified Grain method) Subcooled liquid VP: 1.33E-013 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): 137.8 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2019.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.803E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0616 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1463 (months ) Biowin4 (Primary Survey Model) : 3.2827 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3292 Biowin6 (MITI Non-Linear Model): 0.0214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0925 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): 1.77E-011 Pa (1.33E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 381.5523 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.184 Min Ozone Reaction: OVERALL Ozone Rate Constant = 132.434998 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.461 Min 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 Ka (acid-catalyzed) at 25 deg C : 1.248E-001 L/mol-sec Ka Half-Life at pH 7: 1.760 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.051 (BCF = 0.8887) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 1.8E-018 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.58E+014 hours (2.741E+013 days) Half-Life from Model Lake : 7.178E+015 hours (2.991E+014 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 0.000106 0.159 1000 Water 12.1 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.184 1.3e+004 0 Persistence Time: 2.53e+003 hr
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