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3-[(4-Isobutoxybenzoyl)amino]-3-phenylpropanoate
CC(C)COc1ccc(cc1)C(=O)NC(CC(=O)[O-])c2ccccc2
InChI=1S/C20H23NO4/c1-14(2)13-25-17-10-8-16(9-11-17)20(24)21-18(12-19(22)23)15-6-4-3-5-7-15/h3-11,14,18H,12-13H2,1-2H3,(H,21,24)(H,22,23)/p-1
ITLLSEZJXZVABX-UHFFFAOYSA-M
CSID:2899881, http://www.chemspider.com/Chemical-Structure.2899881.html (accessed 23:34, Jul 6, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.61 (Adapted Stein & Brown method) Melting Pt (deg C): 225.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-011 (Modified Grain method) Subcooled liquid VP: 5.15E-009 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): 2.359 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.192 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.855E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -13.659 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1278 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7190 (weeks-months) Biowin4 (Primary Survey Model) : 4.0282 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3127 Biowin6 (MITI Non-Linear Model): 0.1364 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2476 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-007 Pa (5.15E-009 mm Hg) Log Koa (Koawin est ): 17.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.37 Octanol/air (Koa) model: 1.29E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.0262 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.333 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1821 Log Koc: 3.260 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 = 0.500 (BCF = 3.162) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 5.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.018E+012 hours (8.41E+010 days) Half-Life from Model Lake : 2.202E+013 hours (9.174E+011 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 9.96e-007 4.67 1000 Water 10.9 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.95 8.1e+003 0 Persistence Time: 1.9e+003 hr
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