4-[(6-Propoxyhexyl)oxy]-N-(2,2,4,6-tetramethyl-2,3-dihydro-1-benzofuran-7-yl)benzamide
CCCOCCCCCCOC1=CC=C(C=C1)C(=O)NC2=C(C=C(C3=C2OC(C3)(C)C)C)C
InChI=1S/C28H39NO4/c1-6-15-31-16-9-7-8-10-17-32-23-13-11-22(12-14-23)27(30)29-25-21(3)18-20(2)24-19-28(4,5)33-26(24)25/h11-14,18H,6-10,15-17,19H2,1-5H3,(H,29,30)
VRKDKUGWQZIWGZ-UHFFFAOYSA-N
CSID:8941436, http://www.chemspider.com/Chemical-Structure.8941436.html (accessed 05:25, Apr 20, 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) = 6.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.22 (Adapted Stein & Brown method) Melting Pt (deg C): 253.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-013 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 0.002158 log Kow used: 6.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1239e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.430E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.81 (KowWin est) Log Kaw used: -10.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6383 Biowin2 (Non-Linear Model) : 0.5827 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5809 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1842 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4137 Biowin6 (MITI Non-Linear Model): 0.1032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3405 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): 2.12E-008 Pa (1.59E-010 mm Hg) Log Koa (Koawin est ): 17.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 142 Octanol/air (Koa) model: 1.02E+005 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 = 151.6494 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.846 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 : 3.154E+004 Log Koc: 4.499 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 = 3.044 (BCF = 1107) log Kow used: 6.81 (estimated) Volatilization from Water: Henry LC: 3.8E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.282E+009 hours (1.367E+008 days) Half-Life from Model Lake : 3.58E+010 hours (1.492E+009 days) Removal In Wastewater Treatment: Total removal: 93.74 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.96 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 0.0023 1.69 1000 Water 0.758 4.32e+003 1000 Soil 50.1 8.64e+003 1000 Sediment 49.2 3.89e+004 0 Persistence Time: 1.3e+004 hr
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