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N-[(5-{[2-(Cyclopentylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
Cc1cccc(c1)C(=O)NCc2nnc(n2C)SCC(=O)NC3CCCC3
InChI=1S/C19H25N5O2S/c1-13-6-5-7-14(10-13)18(26)20-11-16-22-23-19(24(16)2)27-12-17(25)21-15-8-3-4-9-15/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3,(H,20,26)(H,21,25)
IQJJRPRTPJJYGK-UHFFFAOYSA-N
CSID:4959982, http://www.chemspider.com/Chemical-Structure.4959982.html (accessed 15:49, May 21, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.69 (Adapted Stein & Brown method) Melting Pt (deg C): 273.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-014 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 20.2 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1430.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.755E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -14.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.286 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0380 Biowin2 (Non-Linear Model) : 0.9697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1596 (months ) Biowin4 (Primary Survey Model) : 3.6310 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0276 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5547 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): 1.64E-009 Pa (1.23E-011 mm Hg) Log Koa (Koawin est ): 17.286 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+003 Octanol/air (Koa) model: 4.74E+004 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 = 34.1631 E-12 cm3/molecule-sec Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.757 Hrs 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 : 3.904E+004 Log Koc: 4.592 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 = 1.336 (BCF = 21.67) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 5.53E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.084E+013 hours (8.684E+011 days) Half-Life from Model Lake : 2.274E+014 hours (9.473E+012 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 4.22e-005 7.51 1000 Water 13.2 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.149 1.3e+004 0 Persistence Time: 2.48e+003 hr
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