Try beta.chemspider
4-(2,5-Dimethyl-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]acetyl}-1H-pyrrol-1-yl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
Cc1cc(c(n1c2c(n(n(c2=O)c3ccccc3)C)C)C)C(=O)CSc4nnnn4C
InChI=1S/C21H23N7O2S/c1-13-11-17(18(29)12-31-21-22-23-24-25(21)4)14(2)27(13)19-15(3)26(5)28(20(19)30)16-9-7-6-8-10-16/h6-11H,12H2,1-5H3
OEEXJSFHZBTANK-UHFFFAOYSA-N
CSID:10933756, http://www.chemspider.com/Chemical-Structure.10933756.html (accessed 09:03, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.56 (Adapted Stein & Brown method) Melting Pt (deg C): 267.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6E-014 (Modified Grain method) Subcooled liquid VP: 2.72E-011 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): 41.55 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5691e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.313E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -18.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7835 Biowin2 (Non-Linear Model) : 0.3310 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0821 (months ) Biowin4 (Primary Survey Model) : 3.0621 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2889 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8665 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): 3.63E-009 Pa (2.72E-011 mm Hg) Log Koa (Koawin est ): 20.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 827 Octanol/air (Koa) model: 3.46E+007 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 = 191.8130 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.669 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 2.585E+005 Log Koc: 5.412 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 = -0.067 (BCF = 0.8563) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 1.41E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.685E+016 hours (3.619E+015 days) Half-Life from Model Lake : 9.475E+017 hours (3.948E+016 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 6.44e-009 0.804 1000 Water 25.1 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.81e+003 hr
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