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- Double-bond stereo
(2E)-2-Cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)acrylamide
Cc1cccn2c1nc(c(c2=O)/C=C(\C#N)/C(=O)NCCCOC)Oc3ccccc3OC
InChI=1S/C24H24N4O5/c1-16-8-6-12-28-21(16)27-23(33-20-10-5-4-9-19(20)32-3)18(24(28)30)14-17(15-25)22(29)26-11-7-13-31-2/h4-6,8-10,12,14H,7,11,13H2,1-3H3,(H,26,29)/b17-14+
WEASNDOGXCOUHY-SAPNQHFASA-N
CSID:1520170, http://www.chemspider.com/Chemical-Structure.1520170.html (accessed 07:59, Jun 17, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.34 (Adapted Stein & Brown method) Melting Pt (deg C): 297.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-016 (Modified Grain method) Subcooled liquid VP: 4.95E-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): 55.5 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1061.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.785E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -16.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1778 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8924 (months ) Biowin4 (Primary Survey Model) : 3.6908 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3019 Biowin6 (MITI Non-Linear Model): 0.0191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0374 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): 6.6E-011 Pa (4.95E-013 mm Hg) Log Koa (Koawin est ): 17.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55E+004 Octanol/air (Koa) model: 7.66E+004 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 = 185.4066 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.692 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.148750 E-17 cm3/molecule-sec Half-Life = 0.186 Days (at 7E11 mol/cm3) Half-Life = 4.473 Hrs 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 : 4392 Log Koc: 3.643 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 = 0.358 (BCF = 2.281) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 1.84E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.739E+014 hours (2.808E+013 days) Half-Life from Model Lake : 7.351E+015 hours (3.063E+014 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 7.08e-005 1.06 1000 Water 37.3 1.44e+003 1000 Soil 62.6 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.42e+003 hr
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