Try beta.chemspider
3-(4-Fluorophenyl)-N-(4-isopropylphenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide
CC(C)c1ccc(cc1)NC(=O)C2c3ccccc3C(=O)N(C2c4ccc(cc4)F)CCOC
InChI=1S/C28H29FN2O3/c1-18(2)19-10-14-22(15-11-19)30-27(32)25-23-6-4-5-7-24(23)28(33)31(16-17-34-3)26(25)20-8-12-21(29)13-9-20/h4-15,18,25-26H,16-17H2,1-3H3,(H,30,32)
CWJMAAQCESAMJH-UHFFFAOYSA-N
CSID:3761899, http://www.chemspider.com/Chemical-Structure.3761899.html (accessed 01:41, Jul 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.67 (Adapted Stein & Brown method) Melting Pt (deg C): 278.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-014 (Modified Grain method) Subcooled liquid VP: 6.31E-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): 0.2353 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.601E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -13.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0994 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5077 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4608 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2165 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0185 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): 8.41E-010 Pa (6.31E-012 mm Hg) Log Koa (Koawin est ): 17.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E+003 Octanol/air (Koa) model: 7.18E+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 = 93.4229 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.374 Hrs 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 : 1.104E+005 Log Koc: 5.043 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 = 2.667 (BCF = 465) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 1.96E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.411E+011 hours (2.671E+010 days) Half-Life from Model Lake : 6.993E+012 hours (2.914E+011 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.000849 2.75 1000 Water 3.78 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 4.18 3.89e+004 0 Persistence Time: 8.23e+003 hr
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