Try beta.chemspider
2-(Pentafluorobenzyl)-2H-naphtho[1,8-cd][1,2]thiazole 1,1-dioxide
Fc1c(F)c(F)c(F)c(F)c1CN4c3cccc2cccc(c23)S4(=O)=O
InChI=1S/C17H8F5NO2S/c18-13-9(14(19)16(21)17(22)15(13)20)7-23-10-5-1-3-8-4-2-6-11(12(8)10)26(23,24)25/h1-6H,7H2
AONRCBGMIRVOSP-UHFFFAOYSA-N
CSID:6325449, http://www.chemspider.com/Chemical-Structure.6325449.html (accessed 18:42, Apr 25, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.76 (Adapted Stein & Brown method) Melting Pt (deg C): 183.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-008 (Modified Grain method) Subcooled liquid VP: 9.33E-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): 0.0087 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.047003 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.195E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -4.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.4858 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.3130 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3591 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3537 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2562 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): 0.000124 Pa (9.33E-007 mm Hg) Log Koa (Koawin est ): 10.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0241 Octanol/air (Koa) model: 0.00324 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.466 Mackay model : 0.659 Octanol/air (Koa) model: 0.206 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6467 E-12 cm3/molecule-sec Half-Life = 0.606 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.273 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.562 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.291E+006 Log Koc: 6.111 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 = 3.382 (BCF = 2409) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 3.7E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3108 hours (129.5 days) Half-Life from Model Lake : 3.407E+004 hours (1420 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.0582 14.5 1000 Water 3.06 4.32e+003 1000 Soil 68.6 8.64e+003 1000 Sediment 28.3 3.89e+004 0 Persistence Time: 7.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight