Try beta.chemspider
1-{4-[4-Amino-7-(3-furyl)thieno[3,2-c]pyridin-3-yl]phenyl}-3-(2-fluorophenyl)urea
c1ccc(c(c1)NC(=O)Nc2ccc(cc2)c3csc4c3c(ncc4c5ccoc5)N)F
InChI=1S/C24H17FN4O2S/c25-19-3-1-2-4-20(19)29-24(30)28-16-7-5-14(6-8-16)18-13-32-22-17(15-9-10-31-12-15)11-27-23(26)21(18)22/h1-13H,(H2,26,27)(H2,28,29,30)
CNTCGRJDUJEUDG-UHFFFAOYSA-N
CSID:19917386, http://www.chemspider.com/Chemical-Structure.19917386.html (accessed 14:12, Jun 5, 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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.76 (Adapted Stein & Brown method) Melting Pt (deg C): 295.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.84E-016 (Modified Grain method) Subcooled liquid VP: 6.97E-013 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): 0.0194 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027798 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 : 1.87E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.062E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -18.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5078 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6750 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1115 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6437 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6823 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): 9.29E-011 Pa (6.97E-013 mm Hg) Log Koa (Koawin est ): 23.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.23E+004 Octanol/air (Koa) model: 1.85E+011 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 = 315.2316 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.430 Min 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 : 1.65E+007 Log Koc: 7.218 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 = 3.736 (BCF = 5448) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 1.87E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.601E+016 hours (2.75E+015 days) Half-Life from Model Lake : 7.201E+017 hours (3E+016 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 5.89e-008 0.814 1000 Water 1.52 4.32e+003 1000 Soil 65 8.64e+003 1000 Sediment 33.5 3.89e+004 0 Persistence Time: 1.21e+004 hr
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