Try beta.chemspider
6-Chloro-5-methyl-7-(1-piperidinyl)[1,2,4]triazolo[1,5-a]pyrimidine
Cc1c(c(n2c(n1)ncn2)N3CCCCC3)Cl
InChI=1S/C11H14ClN5/c1-8-9(12)10(16-5-3-2-4-6-16)17-11(15-8)13-7-14-17/h7H,2-6H2,1H3
PZNIYXLLNVIQKR-UHFFFAOYSA-N
CSID:5001785, http://www.chemspider.com/Chemical-Structure.5001785.html (accessed 12:44, May 19, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.77 (Adapted Stein & Brown method) Melting Pt (deg C): 150.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-006 (Modified Grain method) Subcooled liquid VP: 4.98E-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): 127.7 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88028 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.10E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.769E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -8.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.321 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2947 Biowin2 (Non-Linear Model) : 0.0144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1067 (months ) Biowin4 (Primary Survey Model) : 2.9627 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0329 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7083 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): 0.00664 Pa (4.98E-005 mm Hg) Log Koa (Koawin est ): 11.321 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000452 Octanol/air (Koa) model: 0.0514 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0161 Mackay model : 0.0349 Octanol/air (Koa) model: 0.804 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.7398 E-12 cm3/molecule-sec Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.695 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0255 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6424 Log Koc: 3.808 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 = 1.336 (BCF = 21.69) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 5.1E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.821E+007 hours (7.589E+005 days) Half-Life from Model Lake : 1.987E+008 hours (8.279E+006 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.000286 7.39 1000 Water 13.2 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.149 1.3e+004 0 Persistence Time: 2.47e+003 hr
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