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6-Amino-N-(1-{4-(5-chloro-2-methylphenyl)-5-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)hexanamide
Cc1ccccc1CSc2nnc(n2c3cc(ccc3C)Cl)C(C)NC(=O)CCCCCN
InChI=1S/C25H32ClN5OS/c1-17-9-6-7-10-20(17)16-33-25-30-29-24(19(3)28-23(32)11-5-4-8-14-27)31(25)22-15-21(26)13-12-18(22)2/h6-7,9-10,12-13,15,19H,4-5,8,11,14,16,27H2,1-3H3,(H,28,32)
HJBOEMJGVIVAFA-UHFFFAOYSA-N
CSID:4211553, http://www.chemspider.com/Chemical-Structure.4211553.html (accessed 06:17, May 29, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.01 (Adapted Stein & Brown method) Melting Pt (deg C): 288.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-015 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 0.01694 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.211E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -19.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8070 Biowin2 (Non-Linear Model) : 0.2781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7389 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0928 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2454 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2922 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): 2.16E-010 Pa (1.62E-012 mm Hg) Log Koa (Koawin est ): 24.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E+004 Octanol/air (Koa) model: 1.08E+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 = 70.2532 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.827 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 : 1.044E+008 Log Koc: 8.019 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 = 3.551 (BCF = 3559) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 1.84E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.015E+017 hours (2.923E+016 days) Half-Life from Model Lake : 7.653E+018 hours (3.189E+017 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 2.6e-009 3.65 1000 Water 1.93 4.32e+003 1000 Soil 70.4 8.64e+003 1000 Sediment 27.7 3.89e+004 0 Persistence Time: 1.12e+004 hr
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