Try beta.chemspider
2-(4-{[3-Methyl-4-(1H-tetrazol-1-yl)phenyl]sulfonyl}-1-piperazinyl)pyrimidine
Cc1cc(ccc1n2cnnn2)S(=O)(=O)N3CCN(CC3)c4ncccn4
InChI=1S/C16H18N8O2S/c1-13-11-14(3-4-15(13)24-12-19-20-21-24)27(25,26)23-9-7-22(8-10-23)16-17-5-2-6-18-16/h2-6,11-12H,7-10H2,1H3
KNYDHZXZLJFTPG-UHFFFAOYSA-N
CSID:564287, http://www.chemspider.com/Chemical-Structure.564287.html (accessed 02:13, Jul 7, 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) = 0.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.60 (Adapted Stein & Brown method) Melting Pt (deg C): 238.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-012 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 99.95 log Kow used: 0.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.620E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.30 (KowWin est) Log Kaw used: -13.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4130 Biowin2 (Non-Linear Model) : 0.0159 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0156 (months ) Biowin4 (Primary Survey Model) : 2.9337 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3444 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7586 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): 1.39E-007 Pa (1.04E-009 mm Hg) Log Koa (Koawin est ): 13.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.6 Octanol/air (Koa) model: 9.91 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.1472 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.099 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.663E+004 Log Koc: 4.425 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 = 0.500 (BCF = 3.162) log Kow used: 0.30 (estimated) Volatilization from Water: Henry LC: 1.21E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.512E+011 hours (3.963E+010 days) Half-Life from Model Lake : 1.038E+013 hours (4.324E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.87e-005 4.2 1000 Water 48.1 1.44e+003 1000 Soil 51.8 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 1.19e+003 hr
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