Try beta.chemspider
- Double-bond stereo
(2E)-N-[7-(4-Chlorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylacrylamide
c1ccc(cc1)/C=C/C(=O)Nc2nc3n(n2)C(C=C(N3)c4ccccc4)c5ccc(cc5)Cl
InChI=1S/C26H20ClN5O/c27-21-14-12-20(13-15-21)23-17-22(19-9-5-2-6-10-19)28-26-30-25(31-32(23)26)29-24(33)16-11-18-7-3-1-4-8-18/h1-17,23H,(H2,28,29,30,31,33)/b16-11+
KKVAMWRMYQBMOO-LFIBNONCSA-N
CSID:21354026, http://www.chemspider.com/Chemical-Structure.21354026.html (accessed 15:06, Apr 26, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.53 (Adapted Stein & Brown method) Melting Pt (deg C): 288.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-015 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 0.01471 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038057 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.039E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -16.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5816 Biowin2 (Non-Linear Model) : 0.2554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8443 (months ) Biowin4 (Primary Survey Model) : 3.1343 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5393 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4990 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): 2.23E-010 Pa (1.67E-012 mm Hg) Log Koa (Koawin est ): 21.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+004 Octanol/air (Koa) model: 2.43E+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 = 79.2369 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 81.8969 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.620 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.700000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 15.750000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.871 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.746 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 3.16E+007 Log Koc: 7.500 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 = 3.791 (BCF = 6178) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 1.67E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.47E+014 hours (3.112E+013 days) Half-Life from Model Lake : 8.149E+015 hours (3.395E+014 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 5.2e-006 1.19 1000 Water 2.86 1.44e+003 1000 Soil 53.4 2.88e+003 1000 Sediment 43.8 1.3e+004 0 Persistence Time: 4.93e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight