- 2 of 2 defined stereocentres
(4aR,12bS)-1-Ethyl-4-isopropyl-12-methyl-1,2,3,4,4a,5,6,12b-octahydropyrazino[2',3':3,4]pyrido[1,2-a]indole
CCN1CCN([C@H]2[C@H]1c3c(c4ccccc4n3CC2)C)C(C)C
InChI=1S/C20H29N3/c1-5-21-12-13-22(14(2)3)18-10-11-23-17-9-7-6-8-16(17)15(4)19(23)20(18)21/h6-9,14,18,20H,5,10-13H2,1-4H3/t18-,20+/m1/s1
WXNVFYIBELASJW-QUCCMNQESA-N
CSID:64808, http://www.chemspider.com/Chemical-Structure.64808.html (accessed 20:10, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.54 (Adapted Stein & Brown method) Melting Pt (deg C): 170.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-007 (Modified Grain method) Subcooled liquid VP: 3.89E-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): 128.4 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91.939 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.54E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.862E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -9.731 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2434 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9264 (months ) Biowin4 (Primary Survey Model) : 2.7538 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2283 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8532 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): 0.000519 Pa (3.89E-006 mm Hg) Log Koa (Koawin est ): 13.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00578 Octanol/air (Koa) model: 3.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.173 Mackay model : 0.316 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 432.7834 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.794 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.257E+005 Log Koc: 5.796 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 = 1.934 (BCF = 85.92) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 4.54E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.276E+008 hours (9.483E+006 days) Half-Life from Model Lake : 2.483E+009 hours (1.035E+008 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 2.79e-005 0.593 1000 Water 9.36 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.659 1.3e+004 0 Persistence Time: 2.81e+003 hr
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