Try beta.chemspider
- 6 of 6 defined stereocentres
(1S,3S,4aR,8S,8aS)-7-[(2R)-2-Hexanyl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,5,8,8a-octahydro-1-naphthalenecarboxylic acid
CCCC[C@@H](C)C1=C(C(=O)[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@]1(C)C(=O)CCO)C(=O)O)C)O
InChI=1S/C22H34O6/c1-5-6-7-13(3)17-20(26)19(25)14-10-12(2)11-15(21(27)28)18(14)22(17,4)16(24)8-9-23/h12-15,18,23,26H,5-11H2,1-4H3,(H,27,28)/t12-,13+,14+,15-,18-,22+/m0/s1
DHAUNSINPICAFU-DSGRLQPCSA-N
CSID:4440357, http://www.chemspider.com/Chemical-Structure.4440357.html (accessed 00:51, Apr 25, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.83 (Adapted Stein & Brown method) Melting Pt (deg C): 242.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-015 (Modified Grain method) Subcooled liquid VP: 5.39E-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): 13.25 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.82862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.363E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -11.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8880 Biowin2 (Non-Linear Model) : 0.3775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0532 (weeks ) Biowin4 (Primary Survey Model) : 3.9942 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6323 Biowin6 (MITI Non-Linear Model): 0.1716 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5838 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.19E-011 Pa (5.39E-013 mm Hg) Log Koa (Koawin est ): 15.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E+004 Octanol/air (Koa) model: 397 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 = 170.3292 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.754 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 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: 3.87 (estimated) Volatilization from Water: Henry LC: 1.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.038E+010 hours (4.326E+008 days) Half-Life from Model Lake : 1.133E+011 hours (4.72E+009 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 0.126 1.42 1000 Water 23.2 360 1000 Soil 74.5 720 1000 Sediment 2.23 3.24e+003 0 Persistence Time: 493 hr
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