- 2 of 2 defined stereocentres
(4aR,10bS)-4-Propyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinolin-10-ol
CCCN1CCC[C@@H]2[C@H]1CCc3c2c(ccc3)O
InChI=1S/C16H23NO/c1-2-10-17-11-4-6-13-14(17)9-8-12-5-3-7-15(18)16(12)13/h3,5,7,13-14,18H,2,4,6,8-11H2,1H3/t13-,14-/m1/s1
PXQVPBZSEWLGIX-ZIAGYGMSSA-N
CSID:169001, http://www.chemspider.com/Chemical-Structure.169001.html (accessed 05:59, Mar 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.74 (Adapted Stein & Brown method) Melting Pt (deg C): 129.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-007 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 51 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.381 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.103E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -6.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5842 Biowin2 (Non-Linear Model) : 0.1707 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5621 (weeks-months) Biowin4 (Primary Survey Model) : 3.3352 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2998 Biowin6 (MITI Non-Linear Model): 0.0755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8753 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): 0.000188 Pa (1.41E-006 mm Hg) Log Koa (Koawin est ): 9.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.016 Octanol/air (Koa) model: 0.000458 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.366 Mackay model : 0.561 Octanol/air (Koa) model: 0.0354 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 371.1044 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.752 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.397499 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 47.976 Min Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1579 Log Koc: 3.198 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 = 1.727 (BCF = 53.36) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 1.85E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.958E+004 hours (2066 days) Half-Life from Model Lake : 5.41E+005 hours (2.254E+004 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 0.0159 0.371 1000 Water 18.5 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.593 8.1e+003 0 Persistence Time: 1.07e+003 hr
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