Try beta.chemspider
3-[4-(Diphenylmethyl)-1-piperazinyl]-6-methyl-1,2,4-triazin-5(2H)-one
Cc1c(=O)[nH]c(nn1)N2CCN(CC2)C(c3ccccc3)c4ccccc4
InChI=1S/C21H23N5O/c1-16-20(27)22-21(24-23-16)26-14-12-25(13-15-26)19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,24,27)
MNNZTDRRQUNDJZ-UHFFFAOYSA-N
CSID:996015, http://www.chemspider.com/Chemical-Structure.996015.html (accessed 06:10, May 2, 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) = 0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.62 (Adapted Stein & Brown method) Melting Pt (deg C): 275.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-014 (Modified Grain method) Subcooled liquid VP: 8.58E-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): 929.4 log Kow used: 0.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16343 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.522E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.88 (KowWin est) Log Kaw used: -15.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6264 Biowin2 (Non-Linear Model) : 0.3211 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1896 (months ) Biowin4 (Primary Survey Model) : 3.0480 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2963 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2832 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): 1.14E-009 Pa (8.58E-012 mm Hg) Log Koa (Koawin est ): 16.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62E+003 Octanol/air (Koa) model: 2.79E+003 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 = 265.5604 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.999 Min 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 : 6.074E+006 Log Koc: 6.783 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 = 0.500 (BCF = 3.162) log Kow used: 0.88 (estimated) Volatilization from Water: Henry LC: 1.63E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.829E+013 hours (2.845E+012 days) Half-Life from Model Lake : 7.45E+014 hours (3.104E+013 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 3.56e-005 0.967 1000 Water 44.6 1.44e+003 1000 Soil 55.3 2.88e+003 1000 Sediment 0.0932 1.3e+004 0 Persistence Time: 1.26e+003 hr
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