Try beta.chemspider
[2-(3-Furyl)-5-hydroxy-6-(methoxycarbonyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-10-yl]acetic acid
CC1=C2C(CC1c3ccoc3)OC4C2(C(C5(C(C4O)C(C=CC5=O)(C)C(=O)OC)C)CC(=O)O)C
InChI=1S/C27H32O8/c1-13-15(14-7-9-34-12-14)10-16-20(13)27(4)17(11-19(29)30)26(3)18(28)6-8-25(2,24(32)33-5)22(26)21(31)23(27)35-16/h6-9,12,15-17,21-23,31H,10-11H2,1-5H3,(H,29,30)
KGOYBAJIWVVEJU-UHFFFAOYSA-N
CSID:369559, http://www.chemspider.com/Chemical-Structure.369559.html (accessed 08:11, Apr 23, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.43 (Adapted Stein & Brown method) Melting Pt (deg C): 257.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.97E-016 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 153.3 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 406.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.483E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -17.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0848 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0508 (months ) Biowin4 (Primary Survey Model) : 3.3318 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4394 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1337 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): 2.73E-011 Pa (2.05E-013 mm Hg) Log Koa (Koawin est ): 19.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E+005 Octanol/air (Koa) model: 8.95E+006 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 = 312.6028 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.635 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.900002 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.563 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 : 89.94 Log Koc: 1.954 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.377E-006 L/mol-sec Kb Half-Life at pH 8: 1.595E+004 years Kb Half-Life at pH 7: 1.595E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 6.11E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.109E+016 hours (8.789E+014 days) Half-Life from Model Lake : 2.301E+017 hours (9.588E+015 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 3.42e-006 0.225 1000 Water 24 1.44e+003 1000 Soil 75.9 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.86e+003 hr
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