Try beta.chemspider
4-Ethyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,9-diol
Oc1cc2c(c(O)c1)CCC3N(CCCC23)CC
InChI=1S/C15H21NO2/c1-2-16-7-3-4-11-13-8-10(17)9-15(18)12(13)5-6-14(11)16/h8-9,11,14,17-18H,2-7H2,1H3
SPRTWGPZKJDLPD-UHFFFAOYSA-N
CSID:8507677, http://www.chemspider.com/Chemical-Structure.8507677.html (accessed 02:03, May 6, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.23 (Adapted Stein & Brown method) Melting Pt (deg C): 156.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.13E-008 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 3474 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6752.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.679E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -11.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7655 Biowin2 (Non-Linear Model) : 0.5609 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3608 (weeks-months) Biowin4 (Primary Survey Model) : 3.1452 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1121 Biowin6 (MITI Non-Linear Model): 0.0555 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9655 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): 0.000211 Pa (1.58E-006 mm Hg) Log Koa (Koawin est ): 14.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.34 Mackay model : 0.533 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 321.4362 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.958 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.555E+004 Log Koc: 4.878 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 = 1.496 (BCF = 31.35) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 2.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.265E+010 hours (1.361E+009 days) Half-Life from Model Lake : 3.562E+011 hours (1.484E+010 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 3.59e-007 0.799 1000 Water 13.5 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.222 8.1e+003 0 Persistence Time: 1.75e+003 hr
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