Try beta.chemspider
4-(4-Isopropylphenyl)-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CC(C)c1ccc(cc1)C2C3CC=CC3c4cccc(c4N2)OCCCc5ccccc5
InChI=1S/C30H33NO/c1-21(2)23-16-18-24(19-17-23)29-26-13-6-12-25(26)27-14-7-15-28(30(27)31-29)32-20-8-11-22-9-4-3-5-10-22/h3-7,9-10,12,14-19,21,25-26,29,31H,8,11,13,20H2,1-2H3
OWKMCOWIFZTAGU-UHFFFAOYSA-N
CSID:20725246, http://www.chemspider.com/Chemical-Structure.20725246.html (accessed 14:51, Apr 27, 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) = 8.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.58 (Adapted Stein & Brown method) Melting Pt (deg C): 227.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-011 (Modified Grain method) Subcooled liquid VP: 4.07E-009 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): 7.11e-005 log Kow used: 8.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4794e-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 : 3.24E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.124E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.77 (KowWin est) Log Kaw used: -6.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7361 Biowin2 (Non-Linear Model) : 0.7038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8675 (months ) Biowin4 (Primary Survey Model) : 3.0046 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3527 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7769 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): 5.43E-007 Pa (4.07E-009 mm Hg) Log Koa (Koawin est ): 15.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53 Octanol/air (Koa) model: 1.09E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.6118 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.670 Hrs 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.684E+007 Log Koc: 7.429 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 = 2.389 (BCF = 244.8) log Kow used: 8.77 (estimated) Volatilization from Water: Henry LC: 3.24E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.719E+005 hours (1.55E+004 days) Half-Life from Model Lake : 4.057E+006 hours (1.691E+005 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 0.00664 0.679 1000 Water 1.39 1.44e+003 1000 Soil 30.1 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.72e+003 hr
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