Try beta.chemspider
2-({4-[(Difluoromethyl)sulfanyl]phenyl}amino)-2-oxoethyl 2-furoate
c1cc(oc1)C(=O)OCC(=O)Nc2ccc(cc2)SC(F)F
InChI=1S/C14H11F2NO4S/c15-14(16)22-10-5-3-9(4-6-10)17-12(18)8-21-13(19)11-2-1-7-20-11/h1-7,14H,8H2,(H,17,18)
AINLRGXBAYAUCP-UHFFFAOYSA-N
CSID:1758940, http://www.chemspider.com/Chemical-Structure.1758940.html (accessed 00:26, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.85 (Adapted Stein & Brown method) Melting Pt (deg C): 187.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-008 (Modified Grain method) Subcooled liquid VP: 5.56E-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): 43.93 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 122.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.088E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -10.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9761 Biowin2 (Non-Linear Model) : 0.9941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5619 (weeks-months) Biowin4 (Primary Survey Model) : 3.8099 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2998 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3678 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): 7.41E-005 Pa (5.56E-007 mm Hg) Log Koa (Koawin est ): 12.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0405 Octanol/air (Koa) model: 1.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.594 Mackay model : 0.764 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.9725 E-12 cm3/molecule-sec Half-Life = 0.487 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.841 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.679 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2146 Log Koc: 3.332 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.432E-001 L/mol-sec Kb Half-Life at pH 8: 32.982 days Kb Half-Life at pH 7: 329.824 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.361 (BCF = 22.94) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 2.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.469E+008 hours (1.862E+007 days) Half-Life from Model Lake : 4.876E+009 hours (2.031E+008 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 5.7e-005 11.7 1000 Water 14.5 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.168 8.1e+003 0 Persistence Time: 1.71e+003 hr
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