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1-[4-(4-Aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
C1=CC(=CC=C1C2=CSC3=NC=NC(=C23)N)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F
InChI=1S/C20H13F4N5OS/c21-14-6-3-11(20(22,23)24)7-15(14)29-19(30)28-12-4-1-10(2-5-12)13-8-31-18-16(13)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30)
PTVPBWWDGZSEAF-UHFFFAOYSA-N
CSID:8043920, http://www.chemspider.com/Chemical-Structure.8043920.html (accessed 04:21, Apr 26, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.53 (Adapted Stein & Brown method) Melting Pt (deg C): 262.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-013 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 0.09509 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027407 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.79E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.243E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -16.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0296 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1556 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8329 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6331 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3006 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): 6.25E-009 Pa (4.69E-011 mm Hg) Log Koa (Koawin est ): 21.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 480 Octanol/air (Koa) model: 5.81E+008 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 = 232.6537 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.552 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 : 6.105E+005 Log Koc: 5.786 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 = 3.097 (BCF = 1251) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 8.79E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.409E+015 hours (5.87E+013 days) Half-Life from Model Lake : 1.537E+016 hours (6.404E+014 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 4.41e-008 1.1 1000 Water 3.02 4.32e+003 1000 Soil 84.5 8.64e+003 1000 Sediment 12.5 3.89e+004 0 Persistence Time: 9.3e+003 hr
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