Try beta.chemspider
- Double-bond stereo
(2E)-2-Cyano-N-(2-furylmethyl)-3-[9-methyl-2-(4-methyl-1-piperazinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide
Cc1cccn2c1nc(c(c2=O)/C=C(\C#N)/C(=O)NCc3ccco3)N4CCN(CC4)C
InChI=1S/C23H24N6O3/c1-16-5-3-7-29-20(16)26-21(28-10-8-27(2)9-11-28)19(23(29)31)13-17(14-24)22(30)25-15-18-6-4-12-32-18/h3-7,12-13H,8-11,15H2,1-2H3,(H,25,30)/b17-13+
YRAWKFFMZNCVCP-GHRIWEEISA-N
CSID:1429239, http://www.chemspider.com/Chemical-Structure.1429239.html (accessed 10:35, Jul 7, 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) = 0.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.29 (Adapted Stein & Brown method) Melting Pt (deg C): 293.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-016 (Modified Grain method) Subcooled liquid VP: 8.63E-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): 33.14 log Kow used: 0.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.523E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.22 (KowWin est) Log Kaw used: -18.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8584 Biowin2 (Non-Linear Model) : 0.9204 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5430 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9934 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3458 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6763 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): 1.15E-010 Pa (8.63E-013 mm Hg) Log Koa (Koawin est ): 18.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E+004 Octanol/air (Koa) model: 5.93E+005 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 = 408.1136 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.870 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.305500 E-17 cm3/molecule-sec Half-Life = 0.216 Days (at 7E11 mol/cm3) Half-Life = 5.184 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 2.446E+005 Log Koc: 5.388 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 = 0.500 (BCF = 3.162) log Kow used: 0.22 (estimated) Volatilization from Water: Henry LC: 1.68E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.248E+016 hours (3.02E+015 days) Half-Life from Model Lake : 7.906E+017 hours (3.294E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.33e-007 0.561 1000 Water 52.7 4.32e+003 1000 Soil 47.2 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.54e+003 hr
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