Try beta.chemspider
1-{3,5-Bis[(1-naphthylmethyl)amino]-1H-1,2,4-triazol-1-yl}-2-methyl-1-propanone
CC(C)C(=O)n1c(nc(n1)NCc2cccc3c2cccc3)NCc4cccc5c4cccc5
InChI=1S/C28H27N5O/c1-19(2)26(34)33-28(30-18-23-14-8-12-21-10-4-6-16-25(21)23)31-27(32-33)29-17-22-13-7-11-20-9-3-5-15-24(20)22/h3-16,19H,17-18H2,1-2H3,(H2,29,30,31,32)
LDBGXFFYTXKGPB-UHFFFAOYSA-N
CSID:17518122, http://www.chemspider.com/Chemical-Structure.17518122.html (accessed 01:47, Jul 4, 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) = 6.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.85 (Adapted Stein & Brown method) Melting Pt (deg C): 271.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-014 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 0.0008328 log Kow used: 6.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.093101 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.53E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.996E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.03 (KowWin est) Log Kaw used: -14.732 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0660 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9358 (months ) Biowin4 (Primary Survey Model) : 2.9824 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9869 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3952 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): 1.95E-009 Pa (1.46E-011 mm Hg) Log Koa (Koawin est ): 20.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+003 Octanol/air (Koa) model: 1.42E+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 = 127.3337 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.008 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 : 1.671E+007 Log Koc: 7.223 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 = 3.939 (BCF = 8696) log Kow used: 6.03 (estimated) Volatilization from Water: Henry LC: 4.53E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.74E+013 hours (1.142E+012 days) Half-Life from Model Lake : 2.989E+014 hours (1.246E+013 days) Removal In Wastewater Treatment: Total removal: 92.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.51 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 1.36e-005 2.02 1000 Water 2.33 1.44e+003 1000 Soil 49.9 2.88e+003 1000 Sediment 47.8 1.3e+004 0 Persistence Time: 5.27e+003 hr
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