Try beta.chemspider
2,2-Dimethyl-1-[4-(3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl]-1-propanone
CC(C)(C)C(=O)N1CCN(CC1)c2c3c(ncn2)n(nn3)C
InChI=1S/C14H21N7O/c1-14(2,3)13(22)21-7-5-20(6-8-21)12-10-11(15-9-16-12)19(4)18-17-10/h9H,5-8H2,1-4H3
JNKUHEAXCKWVRQ-UHFFFAOYSA-N
CSID:20965770, http://www.chemspider.com/Chemical-Structure.20965770.html (accessed 12:56, Apr 25, 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) = 0.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.04 (Adapted Stein & Brown method) Melting Pt (deg C): 189.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.71E-009 (Modified Grain method) Subcooled liquid VP: 4.63E-007 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): 2995 log Kow used: 0.69 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.161E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.69 (KowWin est) Log Kaw used: -14.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4241 Biowin2 (Non-Linear Model) : 0.0722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0076 (months ) Biowin4 (Primary Survey Model) : 3.1740 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0078 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0346 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): 6.17E-005 Pa (4.63E-007 mm Hg) Log Koa (Koawin est ): 15.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0486 Octanol/air (Koa) model: 1.09E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.637 Mackay model : 0.795 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.6779 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.046 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.716 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7371 Log Koc: 3.868 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: 0.69 (estimated) Volatilization from Water: Henry LC: 2.7E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.777E+013 hours (1.574E+012 days) Half-Life from Model Lake : 4.12E+014 hours (1.717E+013 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.03e-009 2.09 1000 Water 46.2 1.44e+003 1000 Soil 53.7 2.88e+003 1000 Sediment 0.0942 1.3e+004 0 Persistence Time: 1.23e+003 hr
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