Try beta.chemspider
1-{[(3-Amino-1H-1,2,4-triazol-5-yl)acetyl](benzyl)amino}-N-(4-methylphenyl)cyclohexanecarboxamide
Cc1ccc(cc1)NC(=O)C2(CCCCC2)N(Cc3ccccc3)C(=O)Cc4[nH]nc(n4)N
InChI=1S/C25H30N6O2/c1-18-10-12-20(13-11-18)27-23(33)25(14-6-3-7-15-25)31(17-19-8-4-2-5-9-19)22(32)16-21-28-24(26)30-29-21/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H,27,33)(H3,26,28,29,30)
RRSWONUBZJMONI-UHFFFAOYSA-N
CSID:3599952, http://www.chemspider.com/Chemical-Structure.3599952.html (accessed 22:20, Apr 23, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 721.78 (Adapted Stein & Brown method) Melting Pt (deg C): 316.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-017 (Modified Grain method) Subcooled liquid VP: 4.34E-014 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): 1.56 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.025 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]: 8.663E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -17.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7750 Biowin2 (Non-Linear Model) : 0.7979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6292 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2203 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3505 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6534 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): 5.79E-012 Pa (4.34E-014 mm Hg) Log Koa (Koawin est ): 20.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.18E+005 Octanol/air (Koa) model: 1.06E+008 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 = 53.0318 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.420 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 : 5.801E+005 Log Koc: 5.763 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 = 2.007 (BCF = 101.5) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 1.87E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.616E+015 hours (2.757E+014 days) Half-Life from Model Lake : 7.218E+016 hours (3.007E+015 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 1.73e-005 4.84 1000 Water 4.76 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.548 3.89e+004 0 Persistence Time: 7.61e+003 hr
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