Try beta.chemspider
N~2~-[(8-Chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N~2~-ethyl-N-[2-(trifluoromethyl)phenyl]glycinamide
CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc2cc3c(c(c2)Cl)OCCO3
InChI=1S/C21H20ClF3N2O4/c1-2-27(12-18(28)26-16-6-4-3-5-14(16)21(23,24)25)19(29)11-13-9-15(22)20-17(10-13)30-7-8-31-20/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,26,28)
BDNIVKUBWCMTJZ-UHFFFAOYSA-N
CSID:11744024, http://www.chemspider.com/Chemical-Structure.11744024.html (accessed 02:20, Jul 5, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.67 (Adapted Stein & Brown method) Melting Pt (deg C): 240.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-012 (Modified Grain method) Subcooled liquid VP: 8.71E-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): 51.98 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5176 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.775E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -11.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0863 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2177 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1571 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0094 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7432 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): 1.16E-007 Pa (8.71E-010 mm Hg) Log Koa (Koawin est ): 12.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.8 Octanol/air (Koa) model: 2.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0806 E-12 cm3/molecule-sec Half-Life = 0.444 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.330 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6229 Log Koc: 3.794 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 = 0.569 (BCF = 3.708) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 1.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.044E+010 hours (4.35E+008 days) Half-Life from Model Lake : 1.139E+011 hours (4.745E+009 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.00117 10.7 1000 Water 33.3 4.32e+003 1000 Soil 66.6 8.64e+003 1000 Sediment 0.0961 3.89e+004 0 Persistence Time: 2.27e+003 hr
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