Try beta.chemspider
- 9 of 9 defined stereocentres
Methyl (3R,5R)-3,5-dihydroxy-7-[(1S,2S,4aR,6R,8S,8aS)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]heptanoate
O=C(OC)C[C@H](O)C[C@H](O)CC[C@H]2[C@H](/C=C\[C@H]1C[C@@H](O)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]12)C
InChI=1S/C24H40O7/c1-5-14(2)24(29)31-21-12-18(26)10-16-7-6-15(3)20(23(16)21)9-8-17(25)11-19(27)13-22(28)30-4/h6-7,14-21,23,25-27H,5,8-13H2,1-4H3/t14-,15-,16-,17+,18+,19+,20-,21-,23-/m0/s1
KBOYKRJSJCUILJ-XCXSTDFXSA-N
CSID:9918676, http://www.chemspider.com/Chemical-Structure.9918676.html (accessed 18:47, Jul 6, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.81 (Adapted Stein & Brown method) Melting Pt (deg C): 184.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-013 (Modified Grain method) Subcooled liquid VP: 8.51E-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): 1.855 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.792 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.719E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -10.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3623 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9859 (weeks ) Biowin4 (Primary Survey Model) : 4.0584 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7955 Biowin6 (MITI Non-Linear Model): 0.3522 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7418 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): 1.13E-009 Pa (8.51E-012 mm Hg) Log Koa (Koawin est ): 13.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64E+003 Octanol/air (Koa) model: 23.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.9046 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.117 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 = 1.973 (BCF = 93.92) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 7.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.617E+009 hours (6.738E+007 days) Half-Life from Model Lake : 1.764E+010 hours (7.35E+008 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 0.0785 0.851 1000 Water 23.9 360 1000 Soil 75 720 1000 Sediment 0.997 3.24e+003 0 Persistence Time: 483 hr
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