Try beta.chemspider
7-(4-Isopropylphenyl)-5-methyl-N-(2-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
Cc1ccccc1NC(=O)C2=C(N=C3N=CNN3C2c4ccc(cc4)C(C)C)C
InChI=1S/C23H25N5O/c1-14(2)17-9-11-18(12-10-17)21-20(16(4)26-23-24-13-25-28(21)23)22(29)27-19-8-6-5-7-15(19)3/h5-14,21H,1-4H3,(H,27,29)(H,24,25,26)
CSHPPJIFTIGZIJ-UHFFFAOYSA-N
CSID:4650069, http://www.chemspider.com/Chemical-Structure.4650069.html (accessed 19:17, May 21, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.59 (Adapted Stein & Brown method) Melting Pt (deg C): 282.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-015 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 1.013 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.618 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.617E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -15.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8826 Biowin2 (Non-Linear Model) : 0.7944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1390 (months ) Biowin4 (Primary Survey Model) : 3.3571 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5856 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1145 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): 4.89E-010 Pa (3.67E-012 mm Hg) Log Koa (Koawin est ): 20.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.13E+003 Octanol/air (Koa) model: 3.1E+007 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 = 176.0947 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.729 Hrs 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 : 5.947E+005 Log Koc: 5.774 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 = 2.508 (BCF = 322) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 2.87E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.016E+014 hours (1.673E+013 days) Half-Life from Model Lake : 4.381E+015 hours (1.825E+014 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 6.49e-006 0.846 1000 Water 8.26 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 3.74 1.3e+004 0 Persistence Time: 2.97e+003 hr
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