Try beta.chemspider
N-(5,7-Diphenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-phenylacrylamide
O=C(C=CC1C=CC=CC=1)NC1NN2C(C=C(N=C2N=1)C1C=CC=CC=1)C1C=CC=CC=1
InChI=1S/C26H21N5O/c32-24(17-16-19-10-4-1-5-11-19)28-25-29-26-27-22(20-12-6-2-7-13-20)18-23(31(26)30-25)21-14-8-3-9-15-21/h1-18,23H,(H2,27,28,29,30,32)
IKXOJPSJXYNQEQ-UHFFFAOYSA-N
CSID:5218121, http://www.chemspider.com/Chemical-Structure.5218121.html (accessed 05:04, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 709.51 (Adapted Stein & Brown method) Melting Pt (deg C): 310.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-017 (Modified Grain method) Subcooled liquid VP: 9.28E-014 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): 1.392 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.093 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.70E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.308E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -18.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1423 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2840 (weeks-months) Biowin4 (Primary Survey Model) : 3.4626 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6501 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6962 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): 1.24E-011 Pa (9.28E-014 mm Hg) Log Koa (Koawin est ): 22.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42E+005 Octanol/air (Koa) model: 6.21E+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 = 166.7143 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 169.3743 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.770 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.758 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 : 4.952E+007 Log Koc: 7.695 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 = 2.204 (BCF = 160.1) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 5.7E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.104E+017 hours (8.766E+015 days) Half-Life from Model Lake : 2.295E+018 hours (9.563E+016 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 9.69e-007 0.845 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.54 8.1e+003 0 Persistence Time: 1.86e+003 hr
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