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Nalpha-Acetyl-3-methoxy-N-[1-(3-methoxybenzoyl)-4-piperidinyl]-O-methyltyrosinamide
CC(=O)NC(Cc1ccc(c(c1)OC)OC)C(=O)NC2CCN(CC2)C(=O)c3cccc(c3)OC
InChI=1S/C26H33N3O6/c1-17(30)27-22(14-18-8-9-23(34-3)24(15-18)35-4)25(31)28-20-10-12-29(13-11-20)26(32)19-6-5-7-21(16-19)33-2/h5-9,15-16,20,22H,10-14H2,1-4H3,(H,27,30)(H,28,31)
KJWBSSYWYUDHLQ-UHFFFAOYSA-N
CSID:4987815, http://www.chemspider.com/Chemical-Structure.4987815.html (accessed 17:06, Apr 23, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.55 (Adapted Stein & Brown method) Melting Pt (deg C): 312.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-017 (Modified Grain method) Subcooled liquid VP: 6.79E-014 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): 46.86 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 169.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.59E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.404E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -19.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5982 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7187 (recalcitrant) Biowin4 (Primary Survey Model) : 3.9292 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2833 Biowin6 (MITI Non-Linear Model): 0.0356 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0480 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): 9.05E-012 Pa (6.79E-014 mm Hg) Log Koa (Koawin est ): 20.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.31E+005 Octanol/air (Koa) model: 2.26E+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 = 119.1361 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.077 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 : 9.345E+004 Log Koc: 4.971 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 = 0.462 (BCF = 2.9) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 8.59E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.499E+018 hours (6.245E+016 days) Half-Life from Model Lake : 1.635E+019 hours (6.813E+017 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 1.81e-007 2.15 1000 Water 37.1 4.32e+003 1000 Soil 62.8 8.64e+003 1000 Sediment 0.0975 3.89e+004 0 Persistence Time: 2.08e+003 hr
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