Try beta.chemspider
N-Butyl-2-(4-fluorobenzyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide
CCCCNC(=O)C1c2ccccc2C(=O)N(C1c3ccc(cc3)OC)Cc4ccc(cc4)F
InChI=1S/C28H29FN2O3/c1-3-4-17-30-27(32)25-23-7-5-6-8-24(23)28(33)31(18-19-9-13-21(29)14-10-19)26(25)20-11-15-22(34-2)16-12-20/h5-16,25-26H,3-4,17-18H2,1-2H3,(H,30,32)
HHKSZJZUBQMXSM-UHFFFAOYSA-N
CSID:4291711, http://www.chemspider.com/Chemical-Structure.4291711.html (accessed 01:53, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.66 (Adapted Stein & Brown method) Melting Pt (deg C): 281.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6E-015 (Modified Grain method) Subcooled liquid VP: 4.13E-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): 0.1345 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015789 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.703E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -12.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4336 Biowin2 (Non-Linear Model) : 0.0178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8314 (months ) Biowin4 (Primary Survey Model) : 3.8853 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0197 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7213 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): 5.51E-010 Pa (4.13E-012 mm Hg) Log Koa (Koawin est ): 17.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.45E+003 Octanol/air (Koa) model: 9.51E+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 = 98.4785 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.303 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 : 2.426E+006 Log Koc: 6.385 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 = 2.887 (BCF = 770) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 2.89E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.348E+011 hours (1.812E+010 days) Half-Life from Model Lake : 4.743E+012 hours (1.976E+011 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 0.00489 2.61 1000 Water 7.58 1.44e+003 1000 Soil 81.6 2.88e+003 1000 Sediment 10.8 1.3e+004 0 Persistence Time: 3.03e+003 hr
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