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- Double-bond stereo
(2E)-2-(1H-Benzimidazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile
Cc1cccc(c1)Oc2c(c(=O)n3cccc(c3n2)C)/C=C(\C#N)/c4[nH]c5ccccc5n4
InChI=1S/C26H19N5O2/c1-16-7-5-9-19(13-16)33-25-20(26(32)31-12-6-8-17(2)24(31)30-25)14-18(15-27)23-28-21-10-3-4-11-22(21)29-23/h3-14H,1-2H3,(H,28,29)/b18-14+
HZRZCGLPXNVORS-NBVRZTHBSA-N
CSID:4671697, http://www.chemspider.com/Chemical-Structure.4671697.html (accessed 08:08, Jul 9, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 735.28 (Adapted Stein & Brown method) Melting Pt (deg C): 322.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.27E-018 (Modified Grain method) Subcooled liquid VP: 1.88E-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): 1.312 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46507 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.595E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -15.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2449 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9717 (months ) Biowin4 (Primary Survey Model) : 3.3712 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0516 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0627 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): 2.51E-012 Pa (1.88E-014 mm Hg) Log Koa (Koawin est ): 18.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+006 Octanol/air (Koa) model: 9.71E+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 = 241.7094 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.245000 E-17 cm3/molecule-sec Half-Life = 0.184 Days (at 7E11 mol/cm3) Half-Life = 4.404 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 : 3.462E+005 Log Koc: 5.539 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 = 1.910 (BCF = 81.22) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.52E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.02E+013 hours (3.341E+012 days) Half-Life from Model Lake : 8.749E+014 hours (3.645E+013 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.00666 0.856 1000 Water 10.8 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.705 1.3e+004 0 Persistence Time: 2.34e+003 hr
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