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- 3 of 3 defined stereocentres
(4aS,6R,8aS)-6-Hydroxy-3-methoxy-1,11-dimethyl-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11-ium
O(c3c1O[C@H]4C[C@@H](O)/C=C\[C@@]42c1c(/C=[N+](/C)CC2)c(c3)C)C
InChI=1S/C18H22NO3/c1-11-8-14(21-3)17-16-13(11)10-19(2)7-6-18(16)5-4-12(20)9-15(18)22-17/h4-5,8,10,12,15,20H,6-7,9H2,1-3H3/q+1/t12-,15-,18-/m0/s1
DOPYKLPNYMAMFS-QITLCBANSA-N
CSID:9626666, http://www.chemspider.com/Chemical-Structure.9626666.html (accessed 14:17, May 2, 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) = -2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.18 (Adapted Stein & Brown method) Melting Pt (deg C): 239.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-014 (Modified Grain method) Subcooled liquid VP: 3.22E-012 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): 8.48e+005 log Kow used: -2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6647 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.271E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.16 (KowWin est) Log Kaw used: -16.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8978 Biowin2 (Non-Linear Model) : 0.9613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2921 (weeks-months) Biowin4 (Primary Survey Model) : 3.4761 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5657 Biowin6 (MITI Non-Linear Model): 0.3529 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4685 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): 4.29E-010 Pa (3.22E-012 mm Hg) Log Koa (Koawin est ): 13.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.99E+003 Octanol/air (Koa) model: 19.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.7725 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 2669 Log Koc: 3.426 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: -2.16 (estimated) Volatilization from Water: Henry LC: 2.17E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.676E+014 hours (1.948E+013 days) Half-Life from Model Lake : 5.101E+015 hours (2.126E+014 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 1.33e-005 1.1 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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