Try beta.chemspider
- 2 of 2 defined stereocentres
Methyl (1R,17S)-7-hydroxy-3,9-dimethoxy-17-methyl-5,12-dioxo-16,20-dioxapentacyclo[15.2.1.0~2,15~.0~4,13~.0~6,11~]icosa-2(15),3,6,8,10,13-hexaene-1-carboxylate
O=C(OC)[C@]45O[C@](Oc1c4c(OC)c3c(c1)C(=O)c2cc(OC)cc(O)c2C3=O)(CC5)C
InChI=1S/C23H20O9/c1-22-5-6-23(32-22,21(27)30-4)17-14(31-22)9-12-16(20(17)29-3)19(26)15-11(18(12)25)7-10(28-2)8-13(15)24/h7-9,24H,5-6H2,1-4H3/t22-,23+/m0/s1
LPASBPAUCIQTQL-XZOQPEGZSA-N
CSID:8563960, http://www.chemspider.com/Chemical-Structure.8563960.html (accessed 14:46, Jun 16, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.29 (Adapted Stein & Brown method) Melting Pt (deg C): 247.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-013 (Modified Grain method) Subcooled liquid VP: 3.08E-011 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): 0.09598 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.09E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.185E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -16.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.841 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5220 Biowin2 (Non-Linear Model) : 0.6695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7703 (months ) Biowin4 (Primary Survey Model) : 3.3513 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8335 Biowin6 (MITI Non-Linear Model): 0.4958 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9314 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): 4.11E-009 Pa (3.08E-011 mm Hg) Log Koa (Koawin est ): 20.841 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 731 Octanol/air (Koa) model: 1.7E+008 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 = 207.6395 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 221.9 Log Koc: 2.346 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-004 L/mol-sec Kb Half-Life at pH 8: 77.391 years Kb Half-Life at pH 7: 773.912 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.815 (BCF = 65.38) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 8.09E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.519E+015 hours (6.328E+013 days) Half-Life from Model Lake : 1.657E+016 hours (6.904E+014 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 1.74e-007 1.24 1000 Water 7.95 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 5.66 1.3e+004 0 Persistence Time: 3.03e+003 hr
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