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- 3 of 5 defined stereocentres
(11S,15R,17R)-4-Hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.0~1,10~.0~3,8~.0~11,15~]octadeca-3,5,7-triene-2,9,13-trione
O=C2c1c(O)cccc1C(=O)C54OC25[C@H](O[C@@H]3CC(=O)O[C@@H]34)CCC
InChI=1S/C18H16O7/c1-2-4-11-17-15(22)13-8(5-3-6-9(13)19)14(21)18(17,25-17)16-10(23-11)7-12(20)24-16/h3,5-6,10-11,16,19H,2,4,7H2,1H3/t10-,11-,16+,17?,18?/m1/s1
ZWOJCPOIYCQLQX-GGBFEEONSA-N
CSID:8050630, http://www.chemspider.com/Chemical-Structure.8050630.html (accessed 13:06, Aug 7, 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) = -0.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.71 (Adapted Stein & Brown method) Melting Pt (deg C): 220.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-011 (Modified Grain method) Subcooled liquid VP: 1.24E-009 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): 2.595e+004 log Kow used: -0.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9909e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.763E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.01 (KowWin est) Log Kaw used: -14.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1753 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1483 (months ) Biowin4 (Primary Survey Model) : 3.2488 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6503 Biowin6 (MITI Non-Linear Model): 0.2419 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1936 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): 1.65E-007 Pa (1.24E-009 mm Hg) Log Koa (Koawin est ): 14.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.1 Octanol/air (Koa) model: 32.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.6582 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.370 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.01 (estimated) Volatilization from Water: Henry LC: 1.79E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.069E+012 hours (2.529E+011 days) Half-Life from Model Lake : 6.621E+013 hours (2.759E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.15e-006 2.74 1000 Water 48.8 1.44e+003 1000 Soil 51.1 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
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