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[5-Allyl-2-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-yl](4-methyl-1-piperidinyl)methanone
CC1CCN(CC1)C(=O)C2=CC3=C(C=C2)N(C4=C3CN(CC4)CC5CC5)CC=C
InChI=1S/C25H33N3O/c1-3-11-28-23-7-6-20(25(29)27-13-8-18(2)9-14-27)15-21(23)22-17-26(12-10-24(22)28)16-19-4-5-19/h3,6-7,15,18-19H,1,4-5,8-14,16-17H2,2H3
ATFPKCCWKBNASV-UHFFFAOYSA-N
CSID:9676836, http://www.chemspider.com/Chemical-Structure.9676836.html (accessed 13:35, May 4, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.87 (Adapted Stein & Brown method) Melting Pt (deg C): 213.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-010 (Modified Grain method) Subcooled liquid VP: 2.46E-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): 0.4013 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 200.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.120E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -12.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3608 Biowin2 (Non-Linear Model) : 0.0133 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7701 (months ) Biowin4 (Primary Survey Model) : 2.9122 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1570 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3515 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): 3.28E-006 Pa (2.46E-008 mm Hg) Log Koa (Koawin est ): 16.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.915 Octanol/air (Koa) model: 1.19E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.0927 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.408 Min Ozone Reaction: OVERALL Ozone Rate Constant = 36.232502 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 45.546 Min Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.715E+005 Log Koc: 5.940 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 = 2.848 (BCF = 704.3) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 2.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.651E+010 hours (2.355E+009 days) Half-Life from Model Lake : 6.165E+011 hours (2.569E+010 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 4.58e-006 0.4 1000 Water 7.42 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 9.44 1.3e+004 0 Persistence Time: 3.16e+003 hr
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