Try beta.chemspider
3-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(3,4,5-trimethoxyphenyl)propanamide
COc1cc(cc(c1OC)OC)NC(=O)CCSc2nc(cc(n2)C(F)(F)F)c3ccco3
InChI=1S/C21H20F3N3O5S/c1-29-15-9-12(10-16(30-2)19(15)31-3)25-18(28)6-8-33-20-26-13(14-5-4-7-32-14)11-17(27-20)21(22,23)24/h4-5,7,9-11H,6,8H2,1-3H3,(H,25,28)
XZZPOGSGHDNVSX-UHFFFAOYSA-N
CSID:986017, http://www.chemspider.com/Chemical-Structure.986017.html (accessed 00:44, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.29 (Adapted Stein & Brown method) Melting Pt (deg C): 258.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-013 (Modified Grain method) Subcooled liquid VP: 8.18E-011 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): 1.037 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33872 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.411E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -14.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.133 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6028 Biowin2 (Non-Linear Model) : 0.4775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3892 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3126 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1877 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0429 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): 1.09E-008 Pa (8.18E-011 mm Hg) Log Koa (Koawin est ): 18.133 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 275 Octanol/air (Koa) model: 3.33E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.7627 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.43E+005 Log Koc: 5.155 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 = 1.955 (BCF = 90.23) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 5.08E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.534E+013 hours (1.056E+012 days) Half-Life from Model Lake : 2.765E+014 hours (1.152E+013 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 1.77e-006 1.11 1000 Water 4.93 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.467 3.89e+004 0 Persistence Time: 7.5e+003 hr
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