Try beta.chemspider
N-(2-{[2-(1-Benzyl-4-piperidinyl)ethyl]amino}-2-oxoethyl)-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide
c1ccc(cc1)CN2CCC(CC2)CCNC(=O)CNC(=O)N3CCc4c5ccccc5[nH]c4C3
InChI=1S/C28H35N5O2/c34-27(29-14-10-21-11-15-32(16-12-21)19-22-6-2-1-3-7-22)18-30-28(35)33-17-13-24-23-8-4-5-9-25(23)31-26(24)20-33/h1-9,21,31H,10-20H2,(H,29,34)(H,30,35)
UQPKUWCHHCJCSB-UHFFFAOYSA-N
CSID:21365131, http://www.chemspider.com/Chemical-Structure.21365131.html (accessed 18:24, May 3, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 731.35 (Adapted Stein & Brown method) Melting Pt (deg C): 320.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-017 (Modified Grain method) Subcooled liquid VP: 2.4E-014 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): 0.3033 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.346 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.281E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -21.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.456 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7097 Biowin2 (Non-Linear Model) : 0.2948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7907 (months ) Biowin4 (Primary Survey Model) : 3.0182 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4889 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0664 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): 3.2E-012 Pa (2.4E-014 mm Hg) Log Koa (Koawin est ): 25.456 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38E+005 Octanol/air (Koa) model: 7.01E+012 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 = 333.5191 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.090 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.384E+007 Log Koc: 7.141 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 = 2.493 (BCF = 311.3) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 1.21E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.053E+020 hours (4.388E+018 days) Half-Life from Model Lake : 1.149E+021 hours (4.787E+019 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 5.38e-009 0.77 1000 Water 8.29 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.58 1.3e+004 0 Persistence Time: 2.96e+003 hr
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