Try beta.chemspider
3-(1,3-Benzodioxol-5-yl)-N-(2-{[(4-methylphenoxy)acetyl]amino}ethyl)-1,2,4-oxadiazole-5-carboxamide
Cc1ccc(cc1)OCC(=O)NCCNC(=O)c2nc(no2)c3ccc4c(c3)OCO4
InChI=1S/C21H20N4O6/c1-13-2-5-15(6-3-13)28-11-18(26)22-8-9-23-20(27)21-24-19(25-31-21)14-4-7-16-17(10-14)30-12-29-16/h2-7,10H,8-9,11-12H2,1H3,(H,22,26)(H,23,27)
LZVXWBCQCBAEKB-UHFFFAOYSA-N
CSID:12516114, http://www.chemspider.com/Chemical-Structure.12516114.html (accessed 14:52, Jun 16, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.16 (Adapted Stein & Brown method) Melting Pt (deg C): 296.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-016 (Modified Grain method) Subcooled liquid VP: 5.66E-013 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): 19.53 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.691 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.515E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -17.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4162 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9036 (months ) Biowin4 (Primary Survey Model) : 3.8091 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5554 Biowin6 (MITI Non-Linear Model): 0.2119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8474 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): 7.55E-011 Pa (5.66E-013 mm Hg) Log Koa (Koawin est ): 20.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.98E+004 Octanol/air (Koa) model: 3.29E+007 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 = 89.6927 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.431 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 : 1.352E+004 Log Koc: 4.131 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 = 1.142 (BCF = 13.88) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 4.48E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.692E+016 hours (1.122E+015 days) Half-Life from Model Lake : 2.937E+017 hours (1.224E+016 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 9.38e-007 2.86 1000 Water 16.1 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 0.113 1.3e+004 0 Persistence Time: 2.27e+003 hr
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