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N-(4-Chloro-2,5-dimethoxyphenyl)-3-{2-[(2-methyl-2-propanyl)amino]-2-oxoethoxy}-2-naphthamide
CC(C)(C)NC(=O)COc1cc2ccccc2cc1C(=O)Nc3cc(c(cc3OC)Cl)OC
InChI=1S/C25H27ClN2O5/c1-25(2,3)28-23(29)14-33-20-11-16-9-7-6-8-15(16)10-17(20)24(30)27-19-13-21(31-4)18(26)12-22(19)32-5/h6-13H,14H2,1-5H3,(H,27,30)(H,28,29)
LMACUXBVERHZIR-UHFFFAOYSA-N
CSID:896055, http://www.chemspider.com/Chemical-Structure.896055.html (accessed 18:47, May 21, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.70 (Adapted Stein & Brown method) Melting Pt (deg C): 297.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-016 (Modified Grain method) Subcooled liquid VP: 5.15E-013 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): 0.1513 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.047248 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.933E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -14.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9730 Biowin2 (Non-Linear Model) : 0.9911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4569 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4917 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3410 Biowin6 (MITI Non-Linear Model): 0.0250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6374 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): 6.87E-011 Pa (5.15E-013 mm Hg) Log Koa (Koawin est ): 18.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.37E+004 Octanol/air (Koa) model: 1.24E+006 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 = 87.8731 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.461 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 : 5.285E+004 Log Koc: 4.723 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 = 2.781 (BCF = 603.8) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 1.6E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.941E+012 hours (3.309E+011 days) Half-Life from Model Lake : 8.663E+013 hours (3.61E+012 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.000937 2.92 1000 Water 3.63 4.32e+003 1000 Soil 90.6 8.64e+003 1000 Sediment 5.79 3.89e+004 0 Persistence Time: 8.39e+003 hr
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