Try beta.chemspider
N-(1-Cyclopentyl-1H-pyrazol-5-yl)-2-{[5-(4-morpholinyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
c1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccnn3C4CCCC4)N5CCOCC5
InChI=1S/C22H27N7O2S/c30-20(24-19-10-11-23-29(19)18-8-4-5-9-18)16-32-22-26-25-21(27-12-14-31-15-13-27)28(22)17-6-2-1-3-7-17/h1-3,6-7,10-11,18H,4-5,8-9,12-16H2,(H,24,30)
NCCPYAKRNKMWEO-UHFFFAOYSA-N
CSID:11085346, http://www.chemspider.com/Chemical-Structure.11085346.html (accessed 02:32, Jul 8, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.61 (Adapted Stein & Brown method) Melting Pt (deg C): 286.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-015 (Modified Grain method) Subcooled liquid VP: 2.25E-012 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): 0.7986 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 475.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.137E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -20.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3172 Biowin2 (Non-Linear Model) : 0.0100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9012 (months ) Biowin4 (Primary Survey Model) : 3.1059 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3167 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4084 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): 3E-010 Pa (2.25E-012 mm Hg) Log Koa (Koawin est ): 24.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+004 Octanol/air (Koa) model: 1.28E+012 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 = 285.7787 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.948 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 9.01E+004 Log Koc: 4.955 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 = 2.229 (BCF = 169.4) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 2.96E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.213E+019 hours (1.755E+018 days) Half-Life from Model Lake : 4.596E+020 hours (1.915E+019 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 1.15e-010 0.898 1000 Water 8.74 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.6 1.3e+004 0 Persistence Time: 2.89e+003 hr
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