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2-[3-({1,3-Benzoxazol-2-yl[3-(4-methoxyphenoxy)propyl]amino}methyl)phenoxy]butanoic acid
CCC(C(=O)O)OC1=CC=CC(=C1)CN(CCCOC2=CC=C(C=C2)OC)C3=NC4=CC=CC=C4O3
InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)
ZHKNLJLMDFQVHJ-UHFFFAOYSA-N
CSID:9572605, http://www.chemspider.com/Chemical-Structure.9572605.html (accessed 02:19, Jun 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) = 6.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.69 (Adapted Stein & Brown method) Melting Pt (deg C): 271.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-014 (Modified Grain method) Subcooled liquid VP: 1.47E-011 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): 0.006102 log Kow used: 6.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016465 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 : 2.18E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.004E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.47 (KowWin est) Log Kaw used: -16.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7772 Biowin2 (Non-Linear Model) : 0.7699 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0505 (months ) Biowin4 (Primary Survey Model) : 3.4689 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1255 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8915 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): 1.96E-009 Pa (1.47E-011 mm Hg) Log Koa (Koawin est ): 22.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E+003 Octanol/air (Koa) model: 8.13E+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 = 316.0169 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.369 Min 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 : 4.67E+006 Log Koc: 6.669 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 = 1.750 (BCF = 56.23) log Kow used: 6.47 (estimated) Volatilization from Water: Henry LC: 2.18E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.948E+014 hours (2.479E+013 days) Half-Life from Model Lake : 6.489E+015 hours (2.704E+014 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.62 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 5.87e-007 0.812 1000 Water 1.62 1.44e+003 1000 Soil 45.2 2.88e+003 1000 Sediment 53.2 1.3e+004 0 Persistence Time: 5.82e+003 hr
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