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4-(4-Benzyl-1-piperazinyl)-6-(4-fluorophenyl)thieno[3,2-d]pyrimidine
Fc5ccc(c2sc1c(ncnc1c2)N4CCN(Cc3ccccc3)CC4)cc5
InChI=1S/C23H21FN4S/c24-19-8-6-18(7-9-19)21-14-20-22(29-21)23(26-16-25-20)28-12-10-27(11-13-28)15-17-4-2-1-3-5-17/h1-9,14,16H,10-13,15H2
OXIKJFHLDVKYTG-UHFFFAOYSA-N
CSID:7407425, http://www.chemspider.com/Chemical-Structure.7407425.html (accessed 20:49, May 2, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.38 (Adapted Stein & Brown method) Melting Pt (deg C): 234.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.34E-012 (Modified Grain method) Subcooled liquid VP: 1.7E-009 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): 0.7436 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.885 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.17E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.685E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -12.675 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5375 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4107 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7065 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5299 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6326 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): 2.27E-007 Pa (1.7E-009 mm Hg) Log Koa (Koawin est ): 18.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.2 Octanol/air (Koa) model: 2.79E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 324.0122 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.768 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.161E+006 Log Koc: 6.619 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 = 3.443 (BCF = 2772) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 5.17E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.278E+011 hours (9.49E+009 days) Half-Life from Model Lake : 2.485E+012 hours (1.035E+011 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 5.38e-006 0.792 1000 Water 2.2 4.32e+003 1000 Soil 73.9 8.64e+003 1000 Sediment 23.9 3.89e+004 0 Persistence Time: 1.07e+004 hr
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