Try beta.chemspider
N-(3-Fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
c1cc(cc(c1)F)NC(=O)c2ccc3c(c2)OCCO3
InChI=1S/C15H12FNO3/c16-11-2-1-3-12(9-11)17-15(18)10-4-5-13-14(8-10)20-7-6-19-13/h1-5,8-9H,6-7H2,(H,17,18)
SMSGKLLRPBBRLP-UHFFFAOYSA-N
CSID:806395, http://www.chemspider.com/Chemical-Structure.806395.html (accessed 17:41, May 16, 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) = 1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.48 (Adapted Stein & Brown method) Melting Pt (deg C): 180.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-008 (Modified Grain method) Subcooled liquid VP: 1.49E-006 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): 1715 log Kow used: 1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13724 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.611E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (KowWin est) Log Kaw used: -9.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6771 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1168 (months ) Biowin4 (Primary Survey Model) : 3.6529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1370 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0886 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): 0.000199 Pa (1.49E-006 mm Hg) Log Koa (Koawin est ): 10.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0151 Octanol/air (Koa) model: 0.00791 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.353 Mackay model : 0.547 Octanol/air (Koa) model: 0.387 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.8089 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.514 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.45 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.71 Log Koc: 1.458 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 = 0.210 (BCF = 1.62) log Kow used: 1.18 (estimated) Volatilization from Water: Henry LC: 1.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.416E+007 hours (3.507E+006 days) Half-Life from Model Lake : 9.181E+008 hours (3.826E+007 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.000201 0.861 1000 Water 40.7 1.44e+003 1000 Soil 59.2 2.88e+003 1000 Sediment 0.0913 1.3e+004 0 Persistence Time: 1.34e+003 hr
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