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1-(2,5-Dimethylphenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone
Cc1ccc(c(c1)C(=O)CSc2nnnn2c3ccccc3)C
InChI=1S/C17H16N4OS/c1-12-8-9-13(2)15(10-12)16(22)11-23-17-18-19-20-21(17)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
OPABEUVNKBHTGB-UHFFFAOYSA-N
CSID:1641277, http://www.chemspider.com/Chemical-Structure.1641277.html (accessed 15:26, Jun 16, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.19 (Adapted Stein & Brown method) Melting Pt (deg C): 199.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-009 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 14.5 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.248 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.270E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -12.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8374 Biowin2 (Non-Linear Model) : 0.7115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3321 (weeks-months) Biowin4 (Primary Survey Model) : 3.2253 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0629 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8186 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): 1.95E-005 Pa (1.46E-007 mm Hg) Log Koa (Koawin est ): 15.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.154 Octanol/air (Koa) model: 1.04E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.848 Mackay model : 0.925 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4562 E-12 cm3/molecule-sec Half-Life = 0.692 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.304 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.01E+005 Log Koc: 5.303 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 = 0.970 (BCF = 9.34) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 1.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.004E+011 hours (4.185E+009 days) Half-Life from Model Lake : 1.096E+012 hours (4.565E+010 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 7.11e-007 16.6 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.497 8.1e+003 0 Persistence Time: 1.82e+003 hr
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