Try beta.chemspider
8-(Heptyloxy)-4-(2-methoxy-1-naphthyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CCCCCCCOc1ccc2c(c1)C3C=CCC3C(N2)c4c5ccccc5ccc4OC
InChI=1S/C30H35NO2/c1-3-4-5-6-9-19-33-22-16-17-27-26(20-22)24-13-10-14-25(24)30(31-27)29-23-12-8-7-11-21(23)15-18-28(29)32-2/h7-8,10-13,15-18,20,24-25,30-31H,3-6,9,14,19H2,1-2H3
QKJBRMGKWPBSME-UHFFFAOYSA-N
CSID:20728647, http://www.chemspider.com/Chemical-Structure.20728647.html (accessed 03:16, May 22, 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) = 8.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.58 (Adapted Stein & Brown method) Melting Pt (deg C): 241.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-012 (Modified Grain method) Subcooled liquid VP: 7.33E-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): 4.894e-005 log Kow used: 8.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7881e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.966E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.82 (KowWin est) Log Kaw used: -7.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7305 Biowin2 (Non-Linear Model) : 0.8517 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1956 (months ) Biowin4 (Primary Survey Model) : 3.4570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0274 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5414 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): 9.77E-008 Pa (7.33E-010 mm Hg) Log Koa (Koawin est ): 16.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.7 Octanol/air (Koa) model: 1.07E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.8873 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.940 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.262E+007 Log Koc: 7.101 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 = 2.310 (BCF = 204.2) log Kow used: 8.82 (estimated) Volatilization from Water: Henry LC: 3.7E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.325E+006 hours (1.386E+005 days) Half-Life from Model Lake : 3.628E+007 hours (1.512E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00525 0.531 1000 Water 1.39 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.71e+003 hr
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