Try beta.chemspider
2-[(2-Phenoxyethyl)sulfanyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
c1ccc(cc1)OCCSc2nnc(o2)c3ccc(cc3)C(F)(F)F
InChI=1S/C17H13F3N2O2S/c18-17(19,20)13-8-6-12(7-9-13)15-21-22-16(24-15)25-11-10-23-14-4-2-1-3-5-14/h1-9H,10-11H2
DDARNMYHGWDDDN-UHFFFAOYSA-N
CSID:2048398, http://www.chemspider.com/Chemical-Structure.2048398.html (accessed 03:30, Jul 2, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.89 (Adapted Stein & Brown method) Melting Pt (deg C): 192.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.52E-009 (Modified Grain method) Subcooled liquid VP: 3.13E-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): 0.7834 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048385 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.397E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -7.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3127 Biowin2 (Non-Linear Model) : 0.0215 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8405 (months ) Biowin4 (Primary Survey Model) : 3.1268 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0424 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4254 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): 4.17E-005 Pa (3.13E-007 mm Hg) Log Koa (Koawin est ): 12.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0719 Octanol/air (Koa) model: 0.528 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.722 Mackay model : 0.852 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.6909 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.187 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.787 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.553E+005 Log Koc: 5.407 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 = 2.725 (BCF = 531.1) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 3.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.502E+006 hours (1.459E+005 days) Half-Life from Model Lake : 3.82E+007 hours (1.592E+006 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.00613 4.37 1000 Water 8.02 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 7.05 1.3e+004 0 Persistence Time: 2.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight