Try beta.chemspider
N-{2-[(6,7-Dimethoxy-1-isoquinolinyl)methyl]-4,5-dimethoxyphenyl}cyclohexanecarboxamide
COc1cc2ccnc(c2cc1OC)Cc3cc(c(cc3NC(=O)C4CCCCC4)OC)OC
InChI=1S/C27H32N2O5/c1-31-23-13-18-10-11-28-22(20(18)15-25(23)33-3)12-19-14-24(32-2)26(34-4)16-21(19)29-27(30)17-8-6-5-7-9-17/h10-11,13-17H,5-9,12H2,1-4H3,(H,29,30)
CEXXJOUBKACANZ-UHFFFAOYSA-N
CSID:1426935, http://www.chemspider.com/Chemical-Structure.1426935.html (accessed 23:14, May 1, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.82 (Adapted Stein & Brown method) Melting Pt (deg C): 276.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-014 (Modified Grain method) Subcooled liquid VP: 8.47E-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): 0.1728 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.094E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -16.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3188 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8110 (months ) Biowin4 (Primary Survey Model) : 3.6229 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3439 Biowin6 (MITI Non-Linear Model): 0.0482 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5930 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): 1.13E-009 Pa (8.47E-012 mm Hg) Log Koa (Koawin est ): 20.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E+003 Octanol/air (Koa) model: 1.22E+008 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 = 305.0524 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.245 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 : 3.63E+006 Log Koc: 6.560 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 = 2.765 (BCF = 582.7) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 1.56E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.089E+014 hours (3.371E+013 days) Half-Life from Model Lake : 8.825E+015 hours (3.677E+014 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 1.41e-006 0.841 1000 Water 7.68 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 7.58 1.3e+004 0 Persistence Time: 3.09e+003 hr
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