Try beta.chemspider
8-Chloro-4-[1-(phenylsulfonyl)-1H-indol-3-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)C4C5CC=CC5c6cc(ccc6N4)Cl
InChI=1S/C26H21ClN2O2S/c27-17-13-14-24-22(15-17)19-10-6-11-21(19)26(28-24)23-16-29(25-12-5-4-9-20(23)25)32(30,31)18-7-2-1-3-8-18/h1-10,12-16,19,21,26,28H,11H2
CGEYYJVFVWZGTF-UHFFFAOYSA-N
CSID:4417260, http://www.chemspider.com/Chemical-Structure.4417260.html (accessed 13:32, Jul 1, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.69 (Adapted Stein & Brown method) Melting Pt (deg C): 266.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-014 (Modified Grain method) Subcooled liquid VP: 3.04E-011 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): 0.397 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0028912 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.051E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -11.668 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6986 Biowin2 (Non-Linear Model) : 0.0772 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0537 (months ) Biowin4 (Primary Survey Model) : 3.1302 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4769 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1130 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): 4.05E-009 Pa (3.04E-011 mm Hg) Log Koa (Koawin est ): 16.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 740 Octanol/air (Koa) model: 2.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 423.0941 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.202 Min Ozone Reaction: OVERALL Ozone Rate Constant = 21.253330 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.294 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.304E+007 Log Koc: 7.519 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 = 3.369 (BCF = 2339) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 5.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.394E+010 hours (9.977E+008 days) Half-Life from Model Lake : 2.612E+011 hours (1.088E+010 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.00429 0.413 1000 Water 6.08 1.44e+003 1000 Soil 60.3 2.88e+003 1000 Sediment 33.6 1.3e+004 0 Persistence Time: 3.01e+003 hr
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