Try beta.chemspider
- 4 of 4 defined stereocentres
3-[(4aR,6aS,10aS,10bR)-3-Carboxy-4a,7,7,10a-tetramethyl-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-2-yl]-2,6-pyridinedicarboxylic acid
O=C(O)c1nc(C(=O)O)c(cc1)\C4=C(\O[C@]3([C@@H]([C@]2(CCCC([C@@H]2CC3)(C)C)C)C4)C)C(=O)O
InChI=1S/C25H31NO7/c1-23(2)9-5-10-24(3)16(23)8-11-25(4)17(24)12-14(19(33-25)22(31)32)13-6-7-15(20(27)28)26-18(13)21(29)30/h6-7,16-17H,5,8-12H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)/t16-,17+,24-,25+/m0/s1
BKLYYLUMQLKOQV-SHDWXSBVSA-N
CSID:9423127, http://www.chemspider.com/Chemical-Structure.9423127.html (accessed 03:36, Jul 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.92 (Adapted Stein & Brown method) Melting Pt (deg C): 276.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-014 (Modified Grain method) Subcooled liquid VP: 7.93E-012 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): 0.1902 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.068567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.210E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -18.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0976 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8692 (months ) Biowin4 (Primary Survey Model) : 3.0999 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6183 Biowin6 (MITI Non-Linear Model): 0.0724 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2152 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): 1.06E-009 Pa (7.93E-012 mm Hg) Log Koa (Koawin est ): 22.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E+003 Octanol/air (Koa) model: 2.32E+010 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 = 77.3401 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.660 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min 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 : 5.528E+005 Log Koc: 5.743 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: 4.97 (estimated) Volatilization from Water: Henry LC: 2.41E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.196E+016 hours (2.165E+015 days) Half-Life from Model Lake : 5.669E+017 hours (2.362E+016 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 2.09e-008 0.359 1000 Water 6.27 1.44e+003 1000 Soil 75.8 2.88e+003 1000 Sediment 17.9 1.3e+004 0 Persistence Time: 3.47e+003 hr
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