Try beta.chemspider
N-(1,3-Benzodioxol-5-ylmethyl)-2-(2-chloro-6-fluorophenyl)acetamide
c1cc(c(c(c1)Cl)CC(=O)NCc2ccc3c(c2)OCO3)F
InChI=1S/C16H13ClFNO3/c17-12-2-1-3-13(18)11(12)7-16(20)19-8-10-4-5-14-15(6-10)22-9-21-14/h1-6H,7-9H2,(H,19,20)
PEJPLOOXUPVIQZ-UHFFFAOYSA-N
CSID:933181, http://www.chemspider.com/Chemical-Structure.933181.html (accessed 04:49, Jun 1, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.71 (Adapted Stein & Brown method) Melting Pt (deg C): 193.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-009 (Modified Grain method) Subcooled liquid VP: 2.82E-007 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): 111.5 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 773.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.803E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -8.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8279 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7282 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3491 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0352 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3712 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): 3.76E-005 Pa (2.82E-007 mm Hg) Log Koa (Koawin est ): 11.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0798 Octanol/air (Koa) model: 0.0405 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.742 Mackay model : 0.865 Octanol/air (Koa) model: 0.764 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.8987 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.937 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 393.6 Log Koc: 2.595 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 = 1.026 (BCF = 10.61) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 2.58E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.07E+007 hours (1.696E+006 days) Half-Life from Model Lake : 4.441E+008 hours (1.85E+007 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.000461 0.683 1000 Water 17.4 4.32e+003 1000 Soil 82.5 8.64e+003 1000 Sediment 0.0992 3.89e+004 0 Persistence Time: 3.66e+003 hr
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