Try beta.chemspider
- 2 of 2 defined stereocentres
8-{[(1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl]sulfanyl}quinoline
c1cc2cccnc2c(c1)SC[C@@H]3CCCN4[C@@H]3CCCC4
InChI=1S/C19H24N2S/c1-2-12-21-13-5-8-16(17(21)9-1)14-22-18-10-3-6-15-7-4-11-20-19(15)18/h3-4,6-7,10-11,16-17H,1-2,5,8-9,12-14H2/t16-,17+/m0/s1
AGHBXQNGLDCAHT-DLBZAZTESA-N
CSID:10048373, http://www.chemspider.com/Chemical-Structure.10048373.html (accessed 05:26, Jun 1, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.89 (Adapted Stein & Brown method) Melting Pt (deg C): 172.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-008 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 5.506 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.755E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -9.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3935 Biowin2 (Non-Linear Model) : 0.0253 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2538 (weeks-months) Biowin4 (Primary Survey Model) : 3.1089 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0406 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5466 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): 0.000164 Pa (1.23E-006 mm Hg) Log Koa (Koawin est ): 14.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0183 Octanol/air (Koa) model: 44.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.398 Mackay model : 0.594 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.0855 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.861 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.135E+006 Log Koc: 6.055 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 = 3.162 (BCF = 1452) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 1.41E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.34E+007 hours (3.058E+006 days) Half-Life from Model Lake : 8.007E+008 hours (3.336E+007 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.000157 1.72 1000 Water 8.05 900 1000 Soil 72.7 1.8e+003 1000 Sediment 19.2 8.1e+003 0 Persistence Time: 2.26e+003 hr
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