8-(4-Methyl-1-piperazinyl)-6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine
CN1CCN(CC1)c2c3c(nc4n2ncn4)CCC3
InChI=1S/C13H18N6/c1-17-5-7-18(8-6-17)12-10-3-2-4-11(10)16-13-14-9-15-19(12)13/h9H,2-8H2,1H3
LHZFGKGARLAIIJ-UHFFFAOYSA-N
CSID:2092981, http://www.chemspider.com/Chemical-Structure.2092981.html (accessed 13:46, Mar 28, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.18 (Adapted Stein & Brown method) Melting Pt (deg C): 161.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-007 (Modified Grain method) Subcooled liquid VP: 1.36E-005 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): 2.257e+004 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.072E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -12.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3234 Biowin2 (Non-Linear Model) : 0.0189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9690 (months ) Biowin4 (Primary Survey Model) : 2.7620 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2302 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3323 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): 0.00181 Pa (1.36E-005 mm Hg) Log Koa (Koawin est ): 13.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00165 Octanol/air (Koa) model: 6.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0564 Mackay model : 0.117 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.9696 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.879 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9920 Log Koc: 3.997 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 = 0.185 (BCF = 1.532) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 1.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.528E+010 hours (3.137E+009 days) Half-Life from Model Lake : 8.213E+011 hours (3.422E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.38e-007 1.76 1000 Water 41.2 1.44e+003 1000 Soil 58.7 2.88e+003 1000 Sediment 0.0914 1.3e+004 0 Persistence Time: 1.33e+003 hr
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