Try beta.chemspider
- Double-bond stereo
(2E)-3-(2-Furyl)-1-[4-(2-pyrimidinyl)-1-piperazinyl]-2-propen-1-one
c1cc(oc1)/C=C/C(=O)N2CCN(CC2)c3ncccn3
InChI=1S/C15H16N4O2/c20-14(5-4-13-3-1-12-21-13)18-8-10-19(11-9-18)15-16-6-2-7-17-15/h1-7,12H,8-11H2/b5-4+
MWBWBHRTQPZSQJ-SNAWJCMRSA-N
CSID:784590, http://www.chemspider.com/Chemical-Structure.784590.html (accessed 00:13, May 10, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.93 (Adapted Stein & Brown method) Melting Pt (deg C): 176.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-008 (Modified Grain method) Subcooled liquid VP: 2.29E-006 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): 985.3 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23998 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.320E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -10.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6171 Biowin2 (Non-Linear Model) : 0.3635 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2619 (weeks-months) Biowin4 (Primary Survey Model) : 3.3550 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0487 Biowin6 (MITI Non-Linear Model): 0.0196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0063 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): 0.000305 Pa (2.29E-006 mm Hg) Log Koa (Koawin est ): 11.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00983 Octanol/air (Koa) model: 0.0887 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.262 Mackay model : 0.44 Octanol/air (Koa) model: 0.877 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.8920 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 123.5520 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.062 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.039 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.351 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1159 Log Koc: 3.064 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 = 0.370 (BCF = 2.343) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 1.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.947E+008 hours (2.478E+007 days) Half-Life from Model Lake : 6.488E+009 hours (2.703E+008 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 2.88e-005 1.96 1000 Water 34.9 900 1000 Soil 65 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
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