- 5 of 5 defined stereocentres
3-{(1S,4aR,5S,6R,8aR)-2-Isopropylidene-5,6,8a-trimethyl-5-[(5-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)methyl]decahydro-1-naphthalenyl}propanoic acid
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC3=CC(=O)C=C(C3=O)C)CCC(=C(C)C)[C@H]2CCC(=O)O)C
InChI=1S/C27H38O4/c1-16(2)21-7-9-23-26(5,22(21)8-10-24(29)30)12-11-18(4)27(23,6)15-19-14-20(28)13-17(3)25(19)31/h13-14,18,22-23H,7-12,15H2,1-6H3,(H,29,30)/t18-,22-,23+,26+,27+/m1/s1
UKTQYWBDQDXWDJ-NTNJQHIWSA-N
CSID:8773906, http://www.chemspider.com/Chemical-Structure.8773906.html (accessed 07:04, Mar 29, 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) = 7.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.78 (Adapted Stein & Brown method) Melting Pt (deg C): 233.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-011 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 0.0007931 log Kow used: 7.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.003096 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.70E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.431E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.98 (KowWin est) Log Kaw used: -10.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2629 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1518 (months ) Biowin4 (Primary Survey Model) : 3.2665 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2742 Biowin6 (MITI Non-Linear Model): 0.0152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3376 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): 2.49E-007 Pa (1.87E-009 mm Hg) Log Koa (Koawin est ): 18.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12 Octanol/air (Koa) model: 6.59E+005 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 = 151.0119 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.850 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 122.274994 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.496 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.075E+004 Log Koc: 4.032 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 = 1.000 (BCF = 10) log Kow used: 7.98 (estimated) Volatilization from Water: Henry LC: 8.7E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.39E+009 hours (5.792E+007 days) Half-Life from Model Lake : 1.516E+010 hours (6.318E+008 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.000827 0.199 1000 Water 1.26 1.44e+003 1000 Soil 37.1 2.88e+003 1000 Sediment 61.6 1.3e+004 0 Persistence Time: 5.49e+003 hr
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