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N-(2-Methoxydibenzo[b,d]furan-3-yl)-2-[2-(2-methyl-2-propanyl)phenoxy]acetamide
CC(C)(C)c1ccccc1OCC(=O)Nc2cc3c(cc2OC)c4ccccc4o3
InChI=1S/C25H25NO4/c1-25(2,3)18-10-6-8-12-21(18)29-15-24(27)26-19-14-22-17(13-23(19)28-4)16-9-5-7-11-20(16)30-22/h5-14H,15H2,1-4H3,(H,26,27)
BOHXVAPIPBJIBH-UHFFFAOYSA-N
CSID:2067026, http://www.chemspider.com/Chemical-Structure.2067026.html (accessed 16:01, May 23, 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) = 6.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.79 (Adapted Stein & Brown method) Melting Pt (deg C): 248.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-012 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 0.0009209 log Kow used: 6.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00083926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.399E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.31 (KowWin est) Log Kaw used: -11.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9774 Biowin2 (Non-Linear Model) : 0.9933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8668 (months ) Biowin4 (Primary Survey Model) : 3.5490 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4250 Biowin6 (MITI Non-Linear Model): 0.1033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7786 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): 3.95E-008 Pa (2.96E-010 mm Hg) Log Koa (Koawin est ): 17.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 76 Octanol/air (Koa) model: 5.57E+004 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 = 54.4597 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.357 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 : 2.434E+005 Log Koc: 5.386 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 = 4.160 (BCF = 1.446e+004) log Kow used: 6.31 (estimated) Volatilization from Water: Henry LC: 2.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.346E+009 hours (2.227E+008 days) Half-Life from Model Lake : 5.832E+010 hours (2.43E+009 days) Removal In Wastewater Treatment: Total removal: 93.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.33 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 0.00249 4.71 1000 Water 1.84 1.44e+003 1000 Soil 45.9 2.88e+003 1000 Sediment 52.3 1.3e+004 0 Persistence Time: 5.56e+003 hr
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