Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,6S,12bR)-1-Ethyl-6-(hydroxymethyl)-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4(1H)-one
CC[C@@H]1CCC(=O)N2[C@H]1c3c(c4ccccc4[nH]3)C[C@H]2CO
InChI=1S/C18H22N2O2/c1-2-11-7-8-16(22)20-12(10-21)9-14-13-5-3-4-6-15(13)19-17(14)18(11)20/h3-6,11-12,18-19,21H,2,7-10H2,1H3/t11-,12+,18-/m1/s1
KCXSFQMJXWNGBX-FTLABTOESA-N
CSID:20572965, http://www.chemspider.com/Chemical-Structure.20572965.html (accessed 07:30, Jul 9, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.02 (Adapted Stein & Brown method) Melting Pt (deg C): 214.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-012 (Modified Grain method) Subcooled liquid VP: 1.51E-010 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): 117 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 300.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.933E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -15.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0290 Biowin2 (Non-Linear Model) : 0.9592 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5707 (weeks-months) Biowin4 (Primary Survey Model) : 3.6836 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2432 Biowin6 (MITI Non-Linear Model): 0.0767 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2582 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): 2.01E-008 Pa (1.51E-010 mm Hg) Log Koa (Koawin est ): 17.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 149 Octanol/air (Koa) model: 6.24E+004 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 = 243.3949 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5696 Log Koc: 3.756 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 = 0.481 (BCF = 3.024) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 2.31E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.378E+013 hours (1.824E+012 days) Half-Life from Model Lake : 4.776E+014 hours (1.99E+013 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 1.63e-006 1.05 1000 Water 17.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.6e+003 hr
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