Try beta.chemspider
- 2 of 3 defined stereocentres
Methyl (6aR,10aS)-3,6a,10,10a,12-pentahydroxy-8-methoxy-1-methyl-6,7,11-trioxo-6,6a,7,10,10a,11-hexahydro-2-tetracenecarboxylate
Cc1c2c(cc3c(c2O)C(=O)[C@@]4(C(C=C(C(=O)[C@@]4(C3=O)O)OC)O)O)cc(c1C(=O)OC)O
InChI=1S/C22H18O11/c1-7-13-8(5-10(23)14(7)20(29)33-3)4-9-15(16(13)25)19(28)21(30)12(24)6-11(32-2)18(27)22(21,31)17(9)26/h4-6,12,23-25,30-31H,1-3H3/t12?,21-,22-/m1/s1
AFPBTEDUXYTCPC-CWSRXOEJSA-N
CSID:391889, http://www.chemspider.com/Chemical-Structure.391889.html (accessed 14:56, May 11, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.98 (Adapted Stein & Brown method) Melting Pt (deg C): 306.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-021 (Modified Grain method) Subcooled liquid VP: 2.67E-018 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): 99.88 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1409e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Salicylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.123E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -15.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4538 Biowin2 (Non-Linear Model) : 0.0156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0239 (months ) Biowin4 (Primary Survey Model) : 3.1724 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5491 Biowin6 (MITI Non-Linear Model): 0.0689 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5551 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): 3.56E-016 Pa (2.67E-018 mm Hg) Log Koa (Koawin est ): 17.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.43E+009 Octanol/air (Koa) model: 4.35E+004 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 = 176.6080 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.727 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 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 : 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 : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.007 (BCF = 0.985) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 1.35E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.285E+013 hours (3.869E+012 days) Half-Life from Model Lake : 1.013E+015 hours (4.221E+013 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 0.0449 1.12 1000 Water 29.5 1.44e+003 1000 Soil 70.3 2.88e+003 1000 Sediment 0.115 1.3e+004 0 Persistence Time: 1.12e+003 hr
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