1-{[(3-Amino-1H-1,2,4-triazol-5-yl)acetyl](2-furylmethyl)amino}-N-(2-methylphenyl)cyclohexanecarboxamide
Cc1ccccc1NC(=O)C2(CCCCC2)N(Cc3ccco3)C(=O)Cc4[nH]nc(n4)N
InChI=1S/C23H28N6O3/c1-16-8-3-4-10-18(16)25-21(31)23(11-5-2-6-12-23)29(15-17-9-7-13-32-17)20(30)14-19-26-22(24)28-27-19/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3,(H,25,31)(H3,24,26,27,28)
YMHIVBXODDXMRH-UHFFFAOYSA-N
CSID:1015907, http://www.chemspider.com/Chemical-Structure.1015907.html (accessed 11:58, Apr 18, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.63 (Adapted Stein & Brown method) Melting Pt (deg C): 306.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-016 (Modified Grain method) Subcooled liquid VP: 1.51E-013 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): 18.87 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 245.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.226E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -17.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.437 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6517 Biowin2 (Non-Linear Model) : 0.4297 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6293 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2299 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3371 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6807 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): 2.01E-011 Pa (1.51E-013 mm Hg) Log Koa (Koawin est ): 19.437 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E+005 Octanol/air (Koa) model: 6.71E+006 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 = 148.8231 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.862 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.211E+005 Log Koc: 5.507 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 = 1.087 (BCF = 12.23) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 1.87E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.541E+015 hours (2.726E+014 days) Half-Life from Model Lake : 7.136E+016 hours (2.973E+015 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 8.78e-006 1.72 1000 Water 15.6 4.32e+003 1000 Soil 84.3 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 4.03e+003 hr
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