Try beta.chemspider
4-[(4-Fluoro-1-naphthyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine
c1ccc2c(c1)c(ccc2S(=O)(=O)N3CCOc4c3cccc4)F
InChI=1S/C18H14FNO3S/c19-15-9-10-18(14-6-2-1-5-13(14)15)24(21,22)20-11-12-23-17-8-4-3-7-16(17)20/h1-10H,11-12H2
GILINVVCTOHMOV-UHFFFAOYSA-N
CSID:4461998, http://www.chemspider.com/Chemical-Structure.4461998.html (accessed 16:03, Jul 7, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.98 (Adapted Stein & Brown method) Melting Pt (deg C): 202.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-009 (Modified Grain method) Subcooled liquid VP: 9.29E-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): 0.9295 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.087163 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.979E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -6.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0940 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9753 (months ) Biowin4 (Primary Survey Model) : 3.4429 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0248 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1802 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): 1.24E-005 Pa (9.29E-008 mm Hg) Log Koa (Koawin est ): 10.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.242 Octanol/air (Koa) model: 0.014 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.897 Mackay model : 0.951 Octanol/air (Koa) model: 0.528 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.6614 E-12 cm3/molecule-sec Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.484 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.189E+004 Log Koc: 4.340 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 = 2.784 (BCF = 607.7) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 1.42E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.641E+004 hours (3184 days) Half-Life from Model Lake : 8.337E+005 hours (3.474E+004 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.0838 4.97 1000 Water 10.5 1.44e+003 1000 Soil 78.6 2.88e+003 1000 Sediment 10.8 1.3e+004 0 Persistence Time: 2.09e+003 hr
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