Try beta.chemspider
- 7 of 7 defined stereocentres
(4S,4aR,5S,7R,8R,8aS)-2,5,8-Trihydroxy-4-(3-hydroxypropanoyl)-4,7-dimethyl-3-[(2R)-2-octanyl]-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone
CCCCCC[C@@H](C)C1=C(C(=O)[C@H]2[C@H]([C@]1(C)C(=O)CCO)[C@H](C[C@H]([C@H]2O)C)O)O
InChI=1S/C23H38O6/c1-5-6-7-8-9-13(2)18-22(29)21(28)17-19(15(25)12-14(3)20(17)27)23(18,4)16(26)10-11-24/h13-15,17,19-20,24-25,27,29H,5-12H2,1-4H3/t13-,14-,15+,17+,19-,20-,23-/m1/s1
SIPMDGHVOPMZQY-VLBDLMECSA-N
CSID:4440359, http://www.chemspider.com/Chemical-Structure.4440359.html (accessed 12:24, Apr 26, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.64 (Adapted Stein & Brown method) Melting Pt (deg C): 250.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-016 (Modified Grain method) Subcooled liquid VP: 3.94E-014 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): 16.09 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.700E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -8.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1252 Biowin2 (Non-Linear Model) : 0.7036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9730 (weeks ) Biowin4 (Primary Survey Model) : 3.8444 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8172 Biowin6 (MITI Non-Linear Model): 0.3384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2936 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): 5.25E-012 Pa (3.94E-014 mm Hg) Log Koa (Koawin est ): 11.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.71E+005 Octanol/air (Koa) model: 0.0656 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.84 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.0779 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 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 : 214.8 Log Koc: 2.332 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 = 1.296 (BCF = 19.78) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 3.56E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.332E+007 hours (1.388E+006 days) Half-Life from Model Lake : 3.635E+008 hours (1.515E+007 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 0.114 1.17 1000 Water 26.3 360 1000 Soil 73.4 720 1000 Sediment 0.212 3.24e+003 0 Persistence Time: 463 hr
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