Try beta.chemspider
N-[7-(2-Fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopropanecarboxamide
c1ccc(c(c1)C(=O)c2cc3c(cc2NC(=O)C4CC4)OCCO3)F
InChI=1S/C19H16FNO4/c20-14-4-2-1-3-12(14)18(22)13-9-16-17(25-8-7-24-16)10-15(13)21-19(23)11-5-6-11/h1-4,9-11H,5-8H2,(H,21,23)
AMFTYJPKCNRBNI-UHFFFAOYSA-N
CSID:17528874, http://www.chemspider.com/Chemical-Structure.17528874.html (accessed 17:55, Apr 24, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.20 (Adapted Stein & Brown method) Melting Pt (deg C): 208.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-010 (Modified Grain method) Subcooled liquid VP: 4.58E-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): 173 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 851.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.349E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -12.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2239 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8922 (months ) Biowin4 (Primary Survey Model) : 3.6179 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2928 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2161 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): 6.11E-006 Pa (4.58E-008 mm Hg) Log Koa (Koawin est ): 14.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.491 Octanol/air (Koa) model: 182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.4653 E-12 cm3/molecule-sec Half-Life = 0.650 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.795 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 177.2 Log Koc: 2.248 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 = -0.097 (BCF = 0.7992) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 2.45E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.422E+011 hours (1.842E+010 days) Half-Life from Model Lake : 4.824E+012 hours (2.01E+011 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 5.21e-007 15.6 1000 Water 26.1 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.77e+003 hr
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