Try beta.chemspider
- 9 of 9 defined stereocentres
Methyl (3R,5S)-7-[(1S,2S,4aR,6R,8S,8aS)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-3,5-dihydroxyheptanoate
O=C(OC)C[C@H](O)C[C@@H](O)CC[C@H]2[C@H](/C=C\[C@H]1C[C@H](C[C@H](OC(=O)[C@@H](C)CC)[C@@H]12)C)C
InChI=1S/C25H42O6/c1-6-16(3)25(29)31-22-12-15(2)11-18-8-7-17(4)21(24(18)22)10-9-19(26)13-20(27)14-23(28)30-5/h7-8,15-22,24,26-27H,6,9-14H2,1-5H3/t15-,16+,17+,18+,19+,20-,21+,22+,24+/m1/s1
IRRZYVXSAWTHTE-OUTDOLNDSA-N
CSID:8846029, http://www.chemspider.com/Chemical-Structure.8846029.html (accessed 08:16, Apr 23, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.71 (Adapted Stein & Brown method) Melting Pt (deg C): 143.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-011 (Modified Grain method) Subcooled liquid VP: 2.12E-010 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): 0.04077 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.64011 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.897E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -8.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2046 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8303 (weeks ) Biowin4 (Primary Survey Model) : 3.9317 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6406 Biowin6 (MITI Non-Linear Model): 0.1769 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5295 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): 2.83E-008 Pa (2.12E-010 mm Hg) Log Koa (Koawin est ): 14.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 106 Octanol/air (Koa) model: 58.6 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 = 107.5943 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.193 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 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 : 574 Log Koc: 2.759 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.116E-001 L/mol-sec Kb Half-Life at pH 8: 71.870 days Kb Half-Life at pH 7: 1.968 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.479 (BCF = 3012) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 2.76E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.443E+007 hours (1.851E+006 days) Half-Life from Model Lake : 4.847E+008 hours (2.019E+007 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 0.0543 0.872 1000 Water 13.1 360 1000 Soil 50.7 720 1000 Sediment 36.2 3.24e+003 0 Persistence Time: 719 hr
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