- 2 of 6 defined stereocentres
(13R,14S)-10-Methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0~1,13~.0~5,17~.0~7,18~]octadeca-7(18),8,10,15-tetraen-14-ol 4-oxide
[O-][N+]4(C3Cc5c1c(O[C@@H]2C1(C3/C=C\[C@@H]2O)CC4)c(OC)cc5)C
InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11?,12?,13-,17-,18?,19?/m0/s1
BDLSDHWCOJPHIE-FFDZEIBOSA-N
CSID:8017174, http://www.chemspider.com/Chemical-Structure.8017174.html (accessed 09:13, 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) = -1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.83 (Adapted Stein & Brown method) Melting Pt (deg C): 261.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-017 (Modified Grain method) Subcooled liquid VP: 2.68E-014 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): 2.119e+005 log Kow used: -1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.854 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.90E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.375E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.56 (KowWin est) Log Kaw used: -21.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8902 Biowin2 (Non-Linear Model) : 0.9519 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2568 (weeks-months) Biowin4 (Primary Survey Model) : 3.4530 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4440 Biowin6 (MITI Non-Linear Model): 0.1055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1481 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): 3.57E-012 Pa (2.68E-014 mm Hg) Log Koa (Koawin est ): 19.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+005 Octanol/air (Koa) model: 2.09E+007 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 = 177.3709 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.724 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 : 1938 Log Koc: 3.287 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.56 (estimated) Volatilization from Water: Henry LC: 7.9E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.318E+020 hours (5.493E+018 days) Half-Life from Model Lake : 1.438E+021 hours (5.992E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.59e-009 0.705 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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