7-(4-Chlorobutyl)-3,3,6-trimethyl-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinoline
Cc1c2c(c3ccccc3n2CCCCCl)c4c(n1)CC(CC4)(C)C
InChI=1S/C22H27ClN2/c1-15-21-20(16-10-11-22(2,3)14-18(16)24-15)17-8-4-5-9-19(17)25(21)13-7-6-12-23/h4-5,8-9H,6-7,10-14H2,1-3H3
QWVQFIUTMKLBMM-UHFFFAOYSA-N
CSID:2940105, http://www.chemspider.com/Chemical-Structure.2940105.html (accessed 23:16, Apr 19, 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) = 7.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.56 (Adapted Stein & Brown method) Melting Pt (deg C): 195.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.89E-009 (Modified Grain method) Subcooled liquid VP: 2.39E-007 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): 0.0001059 log Kow used: 7.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02146 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.715E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.76 (KowWin est) Log Kaw used: -6.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0874 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3360 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5693 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2122 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1189 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): 3.19E-005 Pa (2.39E-007 mm Hg) Log Koa (Koawin est ): 13.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0941 Octanol/air (Koa) model: 23.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.773 Mackay model : 0.883 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.5561 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.656 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.292E+006 Log Koc: 6.111 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 = 3.769 (BCF = 5868) log Kow used: 7.76 (estimated) Volatilization from Water: Henry LC: 1.49E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.403E+004 hours (3085 days) Half-Life from Model Lake : 8.078E+005 hours (3.366E+004 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00514 1.31 1000 Water 0.748 4.32e+003 1000 Soil 41 8.64e+003 1000 Sediment 58.3 3.89e+004 0 Persistence Time: 1.1e+004 hr
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