Try beta.chemspider
N-(3-{[(2,4-Dimethylphenoxy)acetyl]amino}-4-methoxyphenyl)-2-furamide
Cc1ccc(c(c1)C)OCC(=O)Nc2cc(ccc2OC)NC(=O)c3ccco3
InChI=1S/C22H22N2O5/c1-14-6-8-18(15(2)11-14)29-13-21(25)24-17-12-16(7-9-19(17)27-3)23-22(26)20-5-4-10-28-20/h4-12H,13H2,1-3H3,(H,23,26)(H,24,25)
CAWLAZSXYCLFJJ-UHFFFAOYSA-N
CSID:930909, http://www.chemspider.com/Chemical-Structure.930909.html (accessed 22:56, Jun 15, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.84 (Adapted Stein & Brown method) Melting Pt (deg C): 269.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-014 (Modified Grain method) Subcooled liquid VP: 2.1E-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): 5.35 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10502 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.249E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -12.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3532 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9532 (months ) Biowin4 (Primary Survey Model) : 3.7067 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3891 Biowin6 (MITI Non-Linear Model): 0.0912 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5996 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): 2.8E-009 Pa (2.1E-011 mm Hg) Log Koa (Koawin est ): 15.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+003 Octanol/air (Koa) model: 2.29E+003 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 = 143.0031 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.898 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 9332 Log Koc: 3.970 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 = 1.818 (BCF = 65.69) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 4.88E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.383E+011 hours (9.928E+009 days) Half-Life from Model Lake : 2.599E+012 hours (1.083E+011 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.00183 1.8 1000 Water 9.9 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.478 1.3e+004 0 Persistence Time: 2.7e+003 hr
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