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(4-Bromo-2-thienyl)[4-(2-pyrimidinyl)-1-piperazinyl]methanone
c1cnc(nc1)N2CCN(CC2)C(=O)c3cc(cs3)Br
InChI=1S/C13H13BrN4OS/c14-10-8-11(20-9-10)12(19)17-4-6-18(7-5-17)13-15-2-1-3-16-13/h1-3,8-9H,4-7H2
ULMLPHVZHXRREJ-UHFFFAOYSA-N
CSID:3693980, http://www.chemspider.com/Chemical-Structure.3693980.html (accessed 07:00, Jul 9, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.72 (Adapted Stein & Brown method) Melting Pt (deg C): 190.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.75E-009 (Modified Grain method) Subcooled liquid VP: 4.21E-007 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): 125.7 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1739.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.866E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -9.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4739 Biowin2 (Non-Linear Model) : 0.0385 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9735 (months ) Biowin4 (Primary Survey Model) : 3.1020 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0102 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7639 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): 5.61E-005 Pa (4.21E-007 mm Hg) Log Koa (Koawin est ): 11.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0534 Octanol/air (Koa) model: 0.181 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.659 Mackay model : 0.81 Octanol/air (Koa) model: 0.935 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.5445 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.873 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 230.2 Log Koc: 2.362 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 = 0.809 (BCF = 6.436) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 3.02E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.644E+008 hours (1.518E+007 days) Half-Life from Model Lake : 3.975E+009 hours (1.656E+008 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 8.16e-005 3.74 1000 Water 24 1.44e+003 1000 Soil 75.9 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.86e+003 hr
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