Try beta.chemspider
5-[(3-Bromo-4,5-diethoxybenzyl)amino]-2-(4-morpholinyl)benzoic acid
CCOc1cc(cc(c1OCC)Br)CNc2ccc(c(c2)C(=O)O)N3CCOCC3
InChI=1S/C22H27BrN2O5/c1-3-29-20-12-15(11-18(23)21(20)30-4-2)14-24-16-5-6-19(17(13-16)22(26)27)25-7-9-28-10-8-25/h5-6,11-13,24H,3-4,7-10,14H2,1-2H3,(H,26,27)
WRPBCULDPVMFQB-UHFFFAOYSA-N
CSID:3915257, http://www.chemspider.com/Chemical-Structure.3915257.html (accessed 14:43, Jul 3, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.83 (Adapted Stein & Brown method) Melting Pt (deg C): 245.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-012 (Modified Grain method) Subcooled liquid VP: 4.23E-010 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): 0.03304 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.089432 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 : 1.82E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.264E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -16.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0633 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5770 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7585 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1431 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2239 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): 5.64E-008 Pa (4.23E-010 mm Hg) Log Koa (Koawin est ): 21.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.2 Octanol/air (Koa) model: 5.6E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.3722 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 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 : 789 Log Koc: 2.897 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 = 0.750 (BCF = 5.623) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 1.82E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.043E+014 hours (2.935E+013 days) Half-Life from Model Lake : 7.684E+015 hours (3.202E+014 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 8.47e-009 1.2 1000 Water 2.49 4.32e+003 1000 Soil 77.7 8.64e+003 1000 Sediment 19.9 3.89e+004 0 Persistence Time: 1.01e+004 hr
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