- 7 of 7 defined stereocentres
(1S,5S,13S,14R,15S,17S,18R)-4-Methyl-12,16-dioxa-4-azahexacyclo[9.7.1.0~1,13~.0~5,18~.0~7,19~.0~15,17~]nonadeca-7(19),8,10-triene-10,14-diyl diacetate
CC(=O)Oc1ccc2c3c1O[C@H]4[C@]35CCN([C@H](C2)[C@@H]5[C@H]6[C@@H]([C@@H]4OC(=O)C)O6)C
InChI=1S/C21H23NO6/c1-9(23)25-13-5-4-11-8-12-15-17-18(27-17)19(26-10(2)24)20-21(15,6-7-22(12)3)14(11)16(13)28-20/h4-5,12,15,17-20H,6-8H2,1-3H3/t12-,15-,17+,18+,19+,20-,21-/m1/s1
HTVVLJOUXOBFGI-DRWAVJFYSA-N
CSID:4590755, http://www.chemspider.com/Chemical-Structure.4590755.html (accessed 10:13, Apr 19, 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) = 0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.05 (Adapted Stein & Brown method) Melting Pt (deg C): 173.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-008 (Modified Grain method) Subcooled liquid VP: 1.22E-006 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): 1.445e+004 log Kow used: 0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.125 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.232E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.50 (KowWin est) Log Kaw used: -13.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3624 Biowin2 (Non-Linear Model) : 0.7585 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0193 (months ) Biowin4 (Primary Survey Model) : 3.3070 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5086 Biowin6 (MITI Non-Linear Model): 0.0446 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8632 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): 0.000163 Pa (1.22E-006 mm Hg) Log Koa (Koawin est ): 13.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0184 Octanol/air (Koa) model: 13.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.4 Mackay model : 0.596 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.4561 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 720.8 Log Koc: 2.858 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.353E-001 L/mol-sec Kb Half-Life at pH 8: 14.987 days Kb Half-Life at pH 7: 149.870 days Total Ka (acid-catalyzed) at 25 deg C : 2.761E-004 L/mol-sec Ka Half-Life at pH 7: 795.485 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.50 (estimated) Volatilization from Water: Henry LC: 1.4E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.21E+011 hours (3.421E+010 days) Half-Life from Model Lake : 8.957E+012 hours (3.732E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.95e-008 1.46 1000 Water 47.3 1.44e+003 1000 Soil 52.6 2.88e+003 1000 Sediment 0.0948 1.3e+004 0 Persistence Time: 1.21e+003 hr
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