Try beta.chemspider
N-[3-(4-Ethyl-1-piperazinyl)propyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide
CCN1CCN(CC1)CCCNC(=O)C2c3ccccc3C(=O)N(C2c4ccc(cc4)OC)C
InChI=1S/C27H36N4O3/c1-4-30-16-18-31(19-17-30)15-7-14-28-26(32)24-22-8-5-6-9-23(22)27(33)29(2)25(24)20-10-12-21(34-3)13-11-20/h5-6,8-13,24-25H,4,7,14-19H2,1-3H3,(H,28,32)
UCGNAQLAYWMPNH-UHFFFAOYSA-N
CSID:2488199, http://www.chemspider.com/Chemical-Structure.2488199.html (accessed 00:59, Jul 7, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.86 (Adapted Stein & Brown method) Melting Pt (deg C): 287.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-015 (Modified Grain method) Subcooled liquid VP: 1.96E-012 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): 58.23 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 584.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.541E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -18.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7227 Biowin2 (Non-Linear Model) : 0.5432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4214 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0209 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0672 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6979 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): 2.61E-010 Pa (1.96E-012 mm Hg) Log Koa (Koawin est ): 20.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+004 Octanol/air (Koa) model: 4.72E+007 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 = 285.1886 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.004 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 : 4.362E+005 Log Koc: 5.640 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 = 0.486 (BCF = 3.063) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 4.41E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.862E+017 hours (1.192E+016 days) Half-Life from Model Lake : 3.122E+018 hours (1.301E+017 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 2.69e-008 0.9 1000 Water 36.3 4.32e+003 1000 Soil 63.6 8.64e+003 1000 Sediment 0.0972 3.89e+004 0 Persistence Time: 2.12e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight