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4-({4-[Ethyl(1-naphthyl)carbamoyl]phenyl}amino)-4-oxobutanoic acid
CCN(c1cccc2c1cccc2)C(=O)c3ccc(cc3)NC(=O)CCC(=O)O
InChI=1S/C23H22N2O4/c1-2-25(20-9-5-7-16-6-3-4-8-19(16)20)23(29)17-10-12-18(13-11-17)24-21(26)14-15-22(27)28/h3-13H,2,14-15H2,1H3,(H,24,26)(H,27,28)
CKIMJMVCCQCIAQ-UHFFFAOYSA-N
CSID:4122202, http://www.chemspider.com/Chemical-Structure.4122202.html (accessed 00:19, Apr 27, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.56 (Adapted Stein & Brown method) Melting Pt (deg C): 280.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01E-015 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 8.786 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2562 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 : 5.81E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.099E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -14.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0547 Biowin2 (Non-Linear Model) : 0.9704 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5925 (weeks-months) Biowin4 (Primary Survey Model) : 4.0809 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2241 Biowin6 (MITI Non-Linear Model): 0.0388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1642 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): 6.25E-010 Pa (4.69E-012 mm Hg) Log Koa (Koawin est ): 17.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.8E+003 Octanol/air (Koa) model: 1.16E+005 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 = 156.9769 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.818 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 : 2504 Log Koc: 3.399 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: 3.05 (estimated) Volatilization from Water: Henry LC: 5.81E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.991E+013 hours (8.297E+011 days) Half-Life from Model Lake : 2.172E+014 hours (9.051E+012 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.000168 1.64 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.323 8.1e+003 0 Persistence Time: 1.78e+003 hr
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