Try beta.chemspider
4-(3,5-Dimethyl-1H-pyrazol-1-yl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine
Cc1cc(nc2c1c3nc(cc(n3n2)n4c(cc(n4)C)C)C)C
InChI=1S/C17H18N6/c1-9-6-10(2)18-16-15(9)17-19-11(3)8-14(23(17)21-16)22-13(5)7-12(4)20-22/h6-8H,1-5H3
XMQOJRRPUUPZME-UHFFFAOYSA-N
CSID:1427271, http://www.chemspider.com/Chemical-Structure.1427271.html (accessed 07:30, Apr 23, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.59 (Adapted Stein & Brown method) Melting Pt (deg C): 200.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-009 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 0.9898 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.474 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.331E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -15.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8750 Biowin2 (Non-Linear Model) : 0.8240 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1479 (months ) Biowin4 (Primary Survey Model) : 3.0631 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0326 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3091 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): 1.69E-005 Pa (1.27E-007 mm Hg) Log Koa (Koawin est ): 19.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.177 Octanol/air (Koa) model: 3.53E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.865 Mackay model : 0.934 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.5134 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.516 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3492 Log Koc: 3.543 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 = 1.956 (BCF = 90.47) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 4.79E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.139E+014 hours (8.914E+012 days) Half-Life from Model Lake : 2.334E+015 hours (9.725E+013 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 2.37e-010 1.03 1000 Water 9.29 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.705 1.3e+004 0 Persistence Time: 2.82e+003 hr
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