Try beta.chemspider
Methyl 3-{[4-(diphenylmethyl)-1-piperazinyl]methyl}-4-hydroxy-2-methyl-6-quinolinecarboxylate
Cc1c(c(c2cc(ccc2n1)C(=O)OC)O)CN3CCN(CC3)C(c4ccccc4)c5ccccc5
InChI=1S/C30H31N3O3/c1-21-26(29(34)25-19-24(30(35)36-2)13-14-27(25)31-21)20-32-15-17-33(18-16-32)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,28H,15-18,20H2,1-2H3,(H,31,34)
XNVRSHDFFMEZPP-UHFFFAOYSA-N
CSID:12253784, http://www.chemspider.com/Chemical-Structure.12253784.html (accessed 01:40, Apr 30, 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): 625.23 (Adapted Stein & Brown method) Melting Pt (deg C): 271.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-015 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 1.776 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.7896 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.778E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -19.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7086 Biowin2 (Non-Linear Model) : 0.7084 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7911 (months ) Biowin4 (Primary Survey Model) : 2.7868 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3202 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7709 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): 1.48E-010 Pa (1.11E-012 mm Hg) Log Koa (Koawin est ): 24.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+004 Octanol/air (Koa) model: 2.67E+011 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 = 244.2253 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 7.92E+007 Log Koc: 7.899 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.664 (BCF = 461.5) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 5.27E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.438E+018 hours (1.016E+017 days) Half-Life from Model Lake : 2.66E+019 hours (1.108E+018 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 3.6e-009 1.05 1000 Water 7.94 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 5.78 1.3e+004 0 Persistence Time: 3.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight