Try beta.chemspider
- 2 of 2 defined stereocentres
[(1R,12bS)-1-Ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methanol
CC[C@]4(CCCN3CCc2c(nc1ccccc12)[C@@H]34)CO
InChI=1S/C18H24N2O/c1-2-18(12-21)9-5-10-20-11-8-14-13-6-3-4-7-15(13)19-16(14)17(18)20/h3-4,6-7,17,19,21H,2,5,8-12H2,1H3/t17-,18+/m1/s1
BKRBRZLECKMEBD-MSOLQXFVSA-N
CSID:10280610, http://www.chemspider.com/Chemical-Structure.10280610.html (accessed 15:59, May 23, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.29 (Adapted Stein & Brown method) Melting Pt (deg C): 185.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-010 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 738.4 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 329.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.100E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -12.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4364 Biowin2 (Non-Linear Model) : 0.0362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1889 (months ) Biowin4 (Primary Survey Model) : 3.0569 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1555 Biowin6 (MITI Non-Linear Model): 0.0643 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4183 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): 1.39E-006 Pa (1.04E-008 mm Hg) Log Koa (Koawin est ): 14.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16 Octanol/air (Koa) model: 151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.0116 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.733 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.591E+004 Log Koc: 4.202 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 = 0.741 (BCF = 5.509) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 2.08E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.747E+010 hours (1.978E+009 days) Half-Life from Model Lake : 5.178E+011 hours (2.158E+010 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 1.21e-005 0.991 1000 Water 12.5 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.166 1.3e+004 0 Persistence Time: 2.53e+003 hr
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