Try beta.chemspider
[8-Chloro-4-(3-cyclohexen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl](phenyl)methanone
c1ccc(cc1)C(=O)c2cc(cc3c2NC(C4C3C=CC4)C5CCC=CC5)Cl
InChI=1S/C25H24ClNO/c26-18-14-21-19-12-7-13-20(19)23(16-8-3-1-4-9-16)27-24(21)22(15-18)25(28)17-10-5-2-6-11-17/h1-3,5-7,10-12,14-16,19-20,23,27H,4,8-9,13H2
WYWUKAZFKPOTPP-UHFFFAOYSA-N
CSID:3203747, http://www.chemspider.com/Chemical-Structure.3203747.html (accessed 14:21, Jun 18, 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) = 6.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.32 (Adapted Stein & Brown method) Melting Pt (deg C): 210.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-010 (Modified Grain method) Subcooled liquid VP: 3.4E-008 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): 0.2706 log Kow used: 6.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.826E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.00 (KowWin est) Log Kaw used: -6.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.994 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7393 Biowin2 (Non-Linear Model) : 0.1273 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1883 (months ) Biowin4 (Primary Survey Model) : 3.2105 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0889 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4155 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): 4.53E-006 Pa (3.4E-008 mm Hg) Log Koa (Koawin est ): 12.994 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.662 Octanol/air (Koa) model: 2.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.981 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.2588 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.676 Min Ozone Reaction: OVERALL Ozone Rate Constant = 41.253330 E-17 cm3/molecule-sec Half-Life = 0.028 Days (at 7E11 mol/cm3) Half-Life = 40.003 Min Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.759E+006 Log Koc: 6.245 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 = 3.080 (BCF = 1202) log Kow used: 6.00 (estimated) Volatilization from Water: Henry LC: 2.48E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.662E+005 hours (1.942E+004 days) Half-Life from Model Lake : 5.086E+006 hours (2.119E+005 days) Removal In Wastewater Treatment: Total removal: 92.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.39 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 0.00474 0.387 1000 Water 3.01 1.44e+003 1000 Soil 37.5 2.88e+003 1000 Sediment 59.4 1.3e+004 0 Persistence Time: 3.79e+003 hr
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