Try beta.chemspider
N-[4-(Difluoromethoxy)phenyl]-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)oxy]acetamide
c1ccc(cc1)c2csc3c2c(ncn3)OCC(=O)Nc4ccc(cc4)OC(F)F
InChI=1S/C21H15F2N3O3S/c22-21(23)29-15-8-6-14(7-9-15)26-17(27)10-28-19-18-16(13-4-2-1-3-5-13)11-30-20(18)25-12-24-19/h1-9,11-12,21H,10H2,(H,26,27)
WBKDPTBQKBMSKI-UHFFFAOYSA-N
CSID:1838487, http://www.chemspider.com/Chemical-Structure.1838487.html (accessed 19:32, May 15, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.81 (Adapted Stein & Brown method) Melting Pt (deg C): 262.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-013 (Modified Grain method) Subcooled liquid VP: 4.9E-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): 0.3406 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.91E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.031E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -13.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1461 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1062 (months ) Biowin4 (Primary Survey Model) : 3.5956 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0815 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3472 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): 6.53E-009 Pa (4.9E-011 mm Hg) Log Koa (Koawin est ): 17.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 459 Octanol/air (Koa) model: 1.82E+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 = 122.2406 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.050 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 : 3.512E+004 Log Koc: 4.546 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 = 2.711 (BCF = 513.8) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 8.91E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.359E+012 hours (5.661E+010 days) Half-Life from Model Lake : 1.482E+013 hours (6.175E+011 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.00013 2.1 1000 Water 7.83 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 6.57 1.3e+004 0 Persistence Time: 3.06e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight