Try beta.chemspider
- 5 of 5 defined stereocentres
(1S,2R,4S,12S,13R)-7,13-Dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.1~1,6~.1~12,16~.0~2,4~.0~10,24~.0~20,23~]tetracosa-6(24),7,9,16(23),17,19-hexaene-5,15-dione
O=C5c7c4c(O[C@]32O[C@]4(Oc1c3c(ccc1)C(=O)C[C@H]2O)[C@@H]6O[C@H]56)ccc7O
InChI=1S/C20H12O8/c21-8-4-5-11-15-13(8)16(24)17-18(25-17)20(15)27-10-3-1-2-7-9(22)6-12(23)19(26-11,28-20)14(7)10/h1-5,12,17-18,21,23H,6H2/t12-,17-,18-,19-,20+/m1/s1
FAKYINCHLIYJDP-PSJANZKSSA-N
CSID:8582827, http://www.chemspider.com/Chemical-Structure.8582827.html (accessed 03:13, May 29, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.84 (Adapted Stein & Brown method) Melting Pt (deg C): 239.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-014 (Modified Grain method) Subcooled liquid VP: 3.3E-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): 2042 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2791.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.921E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -20.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0559 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9723 (months ) Biowin4 (Primary Survey Model) : 3.2516 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6683 Biowin6 (MITI Non-Linear Model): 0.1657 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0400 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): 4.4E-010 Pa (3.3E-012 mm Hg) Log Koa (Koawin est ): 21.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.82E+003 Octanol/air (Koa) model: 2.43E+009 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 = 166.0454 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.773 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 Ka (acid-catalyzed) at 25 deg C : 3.335E-007 L/mol-sec Ka Half-Life at pH 7: 6.586E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.289 (BCF = 0.5139) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 1.03E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.109E+019 hours (4.619E+017 days) Half-Life from Model Lake : 1.209E+020 hours (5.039E+018 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 3.83e-010 1.55 1000 Water 31.9 1.44e+003 1000 Soil 68 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.57e+003 hr
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