Try beta.chemspider
N-[2-(2-Fluorophenoxy)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
COc1cc(cc(c1OC)OC)CC(=O)NCCOc2ccccc2F
InChI=1S/C19H22FNO5/c1-23-16-10-13(11-17(24-2)19(16)25-3)12-18(22)21-8-9-26-15-7-5-4-6-14(15)20/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,22)
TVHLKUXMKJCSEX-UHFFFAOYSA-N
CSID:3972537, http://www.chemspider.com/Chemical-Structure.3972537.html (accessed 21:00, Apr 28, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.64 (Adapted Stein & Brown method) Melting Pt (deg C): 209.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-010 (Modified Grain method) Subcooled liquid VP: 3.97E-008 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): 41.11 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4215 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.071E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -12.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5570 Biowin2 (Non-Linear Model) : 0.3961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6276 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7823 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6497 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0992 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): 5.29E-006 Pa (3.97E-008 mm Hg) Log Koa (Koawin est ): 15.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.567 Octanol/air (Koa) model: 630 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.1000 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.237E+005 Log Koc: 5.093 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 = 1.191 (BCF = 15.51) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 2.75E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.059E+011 hours (1.691E+010 days) Half-Life from Model Lake : 4.427E+012 hours (1.845E+011 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 2.62e-007 1.12 1000 Water 12.9 4.32e+003 1000 Soil 87 8.64e+003 1000 Sediment 0.108 3.89e+004 0 Persistence Time: 4.55e+003 hr
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