Try beta.chemspider
1-(3-{[8-(Trifluoromethyl)[1,3]dioxolo[4,5-g]quinolin-6-yl]sulfanyl}propyl)-1,3-dihydro-2H-benzimidazol-2-one
c1ccc2c(c1)[nH]c(=O)n2CCCSc3cc(c4cc5c(cc4n3)OCO5)C(F)(F)F
InChI=1S/C21H16F3N3O3S/c22-21(23,24)13-9-19(25-15-10-18-17(8-12(13)15)29-11-30-18)31-7-3-6-27-16-5-2-1-4-14(16)26-20(27)28/h1-2,4-5,8-10H,3,6-7,11H2,(H,26,28)
KBBHDKTUFVCVPJ-UHFFFAOYSA-N
CSID:3936994, http://www.chemspider.com/Chemical-Structure.3936994.html (accessed 01:12, Jul 8, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.12 (Adapted Stein & Brown method) Melting Pt (deg C): 244.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-012 (Modified Grain method) Subcooled liquid VP: 4.68E-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): 0.06522 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.746E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -13.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3564 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4143 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9750 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1811 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6879 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): 6.24E-008 Pa (4.68E-010 mm Hg) Log Koa (Koawin est ): 16.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.1 Octanol/air (Koa) model: 1.98E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.0350 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.206 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.397E+004 Log Koc: 4.732 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 = 2.238 (BCF = 173) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.199E+011 hours (2.583E+010 days) Half-Life from Model Lake : 6.763E+012 hours (2.818E+011 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 1.07e-005 6.41 1000 Water 4.26 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.12 3.89e+004 0 Persistence Time: 7.95e+003 hr
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