Try beta.chemspider
- 6 of 6 defined stereocentres
(1S,2R,4R,5S,12S,13R)-5,7,13-Trihydroxy-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-hexaen-15-one
c1cc2c3c(c1)O[C@]45c6c(ccc(c6[C@@H]([C@@H]7[C@H]4O7)O)O)O[C@@]3(O5)[C@@H](CC2=O)O
InChI=1S/C20H14O8/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/h1-5,12,16-18,21,23-24H,6H2/t12-,16+,17-,18-,19-,20+/m1/s1
BCPICRNXIKGDCQ-LZVSGGPWSA-N
CSID:417692, http://www.chemspider.com/Chemical-Structure.417692.html (accessed 10:49, May 4, 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) = 0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.45 (Adapted Stein & Brown method) Melting Pt (deg C): 240.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-015 (Modified Grain method) Subcooled liquid VP: 6.93E-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): 2435 log Kow used: 0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1377.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.632E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (KowWin est) Log Kaw used: -22.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2069 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1503 (months ) Biowin4 (Primary Survey Model) : 3.4004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6960 Biowin6 (MITI Non-Linear Model): 0.2242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4822 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): 9.24E-011 Pa (6.93E-013 mm Hg) Log Koa (Koawin est ): 23.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25E+004 Octanol/air (Koa) model: 1.47E+011 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 = 190.9969 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.672 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 : 1.495E-003 L/mol-sec Ka Half-Life at pH 7: 146.958 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.92 (estimated) Volatilization from Water: Henry LC: 3.39E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.377E+021 hours (1.407E+020 days) Half-Life from Model Lake : 3.684E+022 hours (1.535E+021 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 7.5e-012 1.34 1000 Water 44.2 1.44e+003 1000 Soil 55.8 2.88e+003 1000 Sediment 0.093 1.3e+004 0 Persistence Time: 1.27e+003 hr
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