- 3 of 4 defined stereocentres
{(1S,2S,5S)-2-Acetoxy-5-[(2R)-6-methoxy-1-oxo-1,2,3,4-tetrahydro-2-naphthalenyl]-1-methylcyclopentyl}acetic acid
CC(=O)O[C@H]1CC[C@H]([C@]1(C)CC(=O)O)C2CCc3cc(ccc3C2=O)OC
InChI=1S/C21H26O6/c1-12(22)27-18-9-8-17(21(18,2)11-19(23)24)16-6-4-13-10-14(26-3)5-7-15(13)20(16)25/h5,7,10,16-18H,4,6,8-9,11H2,1-3H3,(H,23,24)/t16?,17-,18-,21-/m0/s1
UIYWWYIZBCCDGV-VVIDKITLSA-N
CSID:187455, http://www.chemspider.com/Chemical-Structure.187455.html (accessed 14:14, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.63 (Adapted Stein & Brown method) Melting Pt (deg C): 211.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-010 (Modified Grain method) Subcooled liquid VP: 3.34E-008 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): 1.667 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-014 atm-m3/mole Group Method: 2.94E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.043E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -12.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8256 Biowin2 (Non-Linear Model) : 0.9554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5090 (weeks-months) Biowin4 (Primary Survey Model) : 3.7550 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6198 Biowin6 (MITI Non-Linear Model): 0.2491 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2159 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): 4.45E-006 Pa (3.34E-008 mm Hg) Log Koa (Koawin est ): 16.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.674 Octanol/air (Koa) model: 8.32E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.1013 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.805 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 285.5 Log Koc: 2.456 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 2.94E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.854E+011 hours (1.606E+010 days) Half-Life from Model Lake : 4.204E+012 hours (1.752E+011 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 7.67e-007 3.61 1000 Water 10.1 900 1000 Soil 82.9 1.8e+003 1000 Sediment 7.06 8.1e+003 0 Persistence Time: 1.98e+003 hr
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