- 5 of 7 defined stereocentres
(1S,5R,13R,14R,18R)-10-Methoxy-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-trien-14-ol
O2c1c(OC)ccc6c1[C@@]45[C@@H]2[C@@H](O)C3OC3[C@H]4[C@H](N(C)CC5)C6
InChI=1S/C18H21NO4/c1-19-6-5-18-11-8-3-4-10(21-2)14(11)23-17(18)13(20)16-15(22-16)12(18)9(19)7-8/h3-4,9,12-13,15-17,20H,5-7H2,1-2H3/t9-,12+,13-,15?,16?,17-,18+/m0/s1
YKKBRPZURSPTDO-PYIJBDQCSA-N
CSID:8578860, http://www.chemspider.com/Chemical-Structure.8578860.html (accessed 15:40, Mar 28, 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) = 0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.41 (Adapted Stein & Brown method) Melting Pt (deg C): 173.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-009 (Modified Grain method) Subcooled liquid VP: 6.51E-008 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): 2.004e+004 log Kow used: 0.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1413.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.955E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.83 (KowWin est) Log Kaw used: -14.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3381 Biowin2 (Non-Linear Model) : 0.0658 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9955 (months ) Biowin4 (Primary Survey Model) : 3.1567 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3854 Biowin6 (MITI Non-Linear Model): 0.0259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8166 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): 8.68E-006 Pa (6.51E-008 mm Hg) Log Koa (Koawin est ): 15.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.346 Octanol/air (Koa) model: 383 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.2830 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.675 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 130.9 Log Koc: 2.117 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.304E-003 L/mol-sec Ka Half-Life at pH 7: 168.373 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.83 (estimated) Volatilization from Water: Henry LC: 1.06E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.809E+012 hours (4.087E+011 days) Half-Life from Model Lake : 1.07E+014 hours (4.459E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.98e-008 1.35 1000 Water 45 1.44e+003 1000 Soil 54.9 2.88e+003 1000 Sediment 0.0935 1.3e+004 0 Persistence Time: 1.25e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight