- 4 of 4 defined stereocentres
[(1R,4aR,8S,8aR)-8-Hydroxy-7-methoxy-8a-(methoxymethyl)-2-methyl-5-oxo-1,4,4a,5,8,8a-hexahydro-1-naphthalenyl]acetic acid
CC1=CC[C@H]2C(=O)C=C([C@H]([C@@]2([C@@H]1CC(=O)O)COC)O)OC
InChI=1S/C16H22O6/c1-9-4-5-10-12(17)7-13(22-3)15(20)16(10,8-21-2)11(9)6-14(18)19/h4,7,10-11,15,20H,5-6,8H2,1-3H3,(H,18,19)/t10-,11+,15+,16-/m0/s1
LGJXBLLAGXPSPK-TZCMFKBTSA-N
CSID:165695, http://www.chemspider.com/Chemical-Structure.165695.html (accessed 06:12, Apr 20, 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): 451.79 (Adapted Stein & Brown method) Melting Pt (deg C): 190.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-010 (Modified Grain method) Subcooled liquid VP: 5.38E-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): 8.463e+004 log Kow used: 0.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5582e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.825E-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: -15.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0406 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7860 (weeks ) Biowin4 (Primary Survey Model) : 3.7199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4889 Biowin6 (MITI Non-Linear Model): 0.0791 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4204 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): 7.17E-007 Pa (5.38E-009 mm Hg) Log Koa (Koawin est ): 15.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.18 Octanol/air (Koa) model: 261 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.0282 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.594 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.687500 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 33.894 Min Fraction sorbed to airborne particulates (phi): 0.995 (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: 2.36E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.37E+013 hours (1.821E+012 days) Half-Life from Model Lake : 4.768E+014 hours (1.987E+013 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 1.16e-007 0.383 1000 Water 38.5 360 1000 Soil 61.5 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 582 hr
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