Try beta.chemspider
7-[4-(Dimethylamino)phenyl]-N-(2-methoxyphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
O=C(\C2=C(\N=C1\N=C/NN1C2c3ccc(N(C)C)cc3)C)Nc4ccccc4OC
InChI=1S/C22H24N6O2/c1-14-19(21(29)26-17-7-5-6-8-18(17)30-4)20(28-22(25-14)23-13-24-28)15-9-11-16(12-10-15)27(2)3/h5-13,20H,1-4H3,(H,26,29)(H,23,24,25)
LYEZMQRLCFTLMM-UHFFFAOYSA-N
CSID:4805740, http://www.chemspider.com/Chemical-Structure.4805740.html (accessed 10:26, Jun 1, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.31 (Adapted Stein & Brown method) Melting Pt (deg C): 291.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-015 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 24.58 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 496.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.793E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -19.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6918 Biowin2 (Non-Linear Model) : 0.4955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9382 (months ) Biowin4 (Primary Survey Model) : 3.2587 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5570 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6378 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): 1.56E-010 Pa (1.17E-012 mm Hg) Log Koa (Koawin est ): 21.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+004 Octanol/air (Koa) model: 1.25E+009 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 = 319.1841 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.127 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 1.475E+005 Log Koc: 5.169 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 = 1.164 (BCF = 14.6) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 1.26E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.345E+017 hours (3.894E+016 days) Half-Life from Model Lake : 1.019E+019 hours (4.248E+017 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 1.22e-008 0.575 1000 Water 15.7 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.116 1.3e+004 0 Persistence Time: 2.3e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight