Try beta.chemspider
- 8 of 8 defined stereocentres
Methyl (1R,5S,6R,9R,10S,13R,19R,21R)-9-(acetoxymethyl)-21-hydroxy-5-methyl-20-oxa-3-azaheptacyclo[11.5.2.1~6,10~.0~1,9~.0~2,6~.0~13,19~.0~16,19~]henicosa-2,16-diene-17-carboxylate
C[C@@H]1CN=C2[C@@]13CC[C@@]4([C@]25CC(=C6[C@]57[C@@](O7)(CC[C@@H]4[C@H]3O)CC6)C(=O)OC)COC(=O)C
InChI=1S/C25H31NO6/c1-13-11-26-20-23(13)9-8-21(12-31-14(2)27)17(18(23)28)5-7-22-6-4-16-15(19(29)30-3)10-24(20,21)25(16,22)32-22/h13,17-18,28H,4-12H2,1-3H3/t13-,17-,18-,21-,22+,23+,24+,25+/m1/s1
RMWZDXAQNNORCN-CJSPYETGSA-N
CSID:9860176, http://www.chemspider.com/Chemical-Structure.9860176.html (accessed 23:56, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.39 (Adapted Stein & Brown method) Melting Pt (deg C): 203.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.83E-012 (Modified Grain method) Subcooled liquid VP: 6.88E-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): 0.06094 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33176 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Epoxides Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.418E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -13.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2226 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5946 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0211 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8326 Biowin6 (MITI Non-Linear Model): 0.3906 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6703 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): 9.17E-008 Pa (6.88E-010 mm Hg) Log Koa (Koawin est ): 18.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.7 Octanol/air (Koa) model: 7.38E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.7053 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.841 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2173 Log Koc: 3.337 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.204E-002 L/mol-sec Kb Half-Life at pH 8: 190.836 days Kb Half-Life at pH 7: 5.225 years Total Ka (acid-catalyzed) at 25 deg C : 3.116E+018 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 7.305E+017 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.000 seconds [cis-isomer] Ka Half-Life at pH 7: 0.000 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.305 (BCF = 2018) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 1.29E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.537E+011 hours (3.974E+010 days) Half-Life from Model Lake : 1.04E+013 hours (4.335E+011 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 3.04e-006 1.85 1000 Water 2.54 4.32e+003 1000 Soil 78.4 8.64e+003 1000 Sediment 19.1 3.89e+004 0 Persistence Time: 1e+004 hr
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