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N-[7-(2-Chlorophenyl)-5-(4-methoxyphenyl)-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
COCC(=O)NC1=NC2=NC(CC(N2N1)c3ccccc3Cl)c4ccc(cc4)OC
InChI=1S/C21H22ClN5O3/c1-29-12-19(28)24-20-25-21-23-17(13-7-9-14(30-2)10-8-13)11-18(27(21)26-20)15-5-3-4-6-16(15)22/h3-10,17-18H,11-12H2,1-2H3,(H2,23,24,25,26,28)
DPVMPIVJZJFLDH-UHFFFAOYSA-N
CSID:4535699, http://www.chemspider.com/Chemical-Structure.4535699.html (accessed 08:30, Aug 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.29 (Adapted Stein & Brown method) Melting Pt (deg C): 293.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-016 (Modified Grain method) Subcooled liquid VP: 9.17E-013 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): 21.4 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2192.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.513E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -19.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3561 Biowin2 (Non-Linear Model) : 0.0273 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9260 (months ) Biowin4 (Primary Survey Model) : 3.3379 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4881 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1637 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): 1.22E-010 Pa (9.17E-013 mm Hg) Log Koa (Koawin est ): 21.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E+004 Octanol/air (Koa) model: 1.23E+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 = 127.9511 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.003 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.454E+005 Log Koc: 5.163 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 = 1.087 (BCF = 12.21) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 1.02E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.187E+018 hours (4.947E+016 days) Half-Life from Model Lake : 1.295E+019 hours (5.397E+017 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 1.33e-008 2.01 1000 Water 17.1 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 2.21e+003 hr
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