Try beta.chemspider
2-{[3-({4-[(Pentyloxy)carbonyl]phenyl}carbamoyl)phenyl]carbamoyl}benzoic acid
CCCCCOC(=O)c1ccc(cc1)NC(=O)c2cccc(c2)NC(=O)c3ccccc3C(=O)O
InChI=1S/C27H26N2O6/c1-2-3-6-16-35-27(34)18-12-14-20(15-13-18)28-24(30)19-8-7-9-21(17-19)29-25(31)22-10-4-5-11-23(22)26(32)33/h4-5,7-15,17H,2-3,6,16H2,1H3,(H,28,30)(H,29,31)(H,32,33)
LWKSSHLNCJUBSP-UHFFFAOYSA-N
CSID:2364289, http://www.chemspider.com/Chemical-Structure.2364289.html (accessed 21:10, Apr 28, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 748.71 (Adapted Stein & Brown method) Melting Pt (deg C): 328.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-018 (Modified Grain method) Subcooled liquid VP: 8.14E-015 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): 0.04243 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.005812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.385E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -17.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4014 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5685 (weeks-months) Biowin4 (Primary Survey Model) : 4.0798 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5711 Biowin6 (MITI Non-Linear Model): 0.2090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3007 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): 1.09E-012 Pa (8.14E-015 mm Hg) Log Koa (Koawin est ): 22.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E+006 Octanol/air (Koa) model: 4.68E+009 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 = 16.2327 E-12 cm3/molecule-sec Half-Life = 0.659 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.907 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 : 2311 Log Koc: 3.364 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.717E-002 L/mol-sec Kb Half-Life at pH 8: 170.052 days Kb Half-Life at pH 7: 4.656 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 1.77E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.206E+015 hours (3.002E+014 days) Half-Life from Model Lake : 7.861E+016 hours (3.275E+015 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.000306 15.8 1000 Water 7.42 900 1000 Soil 69.6 1.8e+003 1000 Sediment 22.9 8.1e+003 0 Persistence Time: 2.36e+003 hr
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