Try beta.chemspider
- 1 of 2 defined stereocentres
(2S)-2-[(2S)-1,2,3,4-Tetrahydroindolo[2,3-a]quinolizin-2-yl]-3-buten-1-ol
C=CC(CO)[C@H]1CCn2ccc-3c4ccccc4nc3c2C1
InChI=1S/C19H20N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,8,10,13-14,22H,1,7,9,11-12H2/t13?,14-/m0/s1
HSOFUAXGWCETKK-KZUDCZAMSA-N
CSID:329468, http://www.chemspider.com/Chemical-Structure.329468.html (accessed 21:04, Apr 29, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.47 (Adapted Stein & Brown method) Melting Pt (deg C): 174.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-009 (Modified Grain method) Subcooled liquid VP: 5.29E-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): 0.2826 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.028E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -7.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5618 Biowin2 (Non-Linear Model) : 0.0955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4582 (weeks-months) Biowin4 (Primary Survey Model) : 3.2673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0447 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2282 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): 7.05E-006 Pa (5.29E-008 mm Hg) Log Koa (Koawin est ): 13.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.425 Octanol/air (Koa) model: 4.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.939 Mackay model : 0.971 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 306.4154 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.133 Min Ozone Reaction: OVERALL Ozone Rate Constant = 3.957500 E-17 cm3/molecule-sec Half-Life = 0.290 Days (at 7E11 mol/cm3) Half-Life = 6.950 Hrs Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.114E+004 Log Koc: 4.047 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 = 3.522 (BCF = 3324) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 4.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.307E+006 hours (9.611E+004 days) Half-Life from Model Lake : 2.516E+007 hours (1.049E+006 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.0131 0.748 1000 Water 6.85 900 1000 Soil 51 1.8e+003 1000 Sediment 42.1 8.1e+003 0 Persistence Time: 2.06e+003 hr
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