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- Double-bond stereo
(2E)-2-(1-Methyl-1H-benzimidazol-2-yl)-3-{9-methyl-2-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}acrylonitrile
Cc1cccn2c1nc(c(c2=O)/C=C(\C#N)/c3nc4ccccc4n3C)Oc5ccc(cc5)C(C)(C)C
InChI=1S/C30H27N5O2/c1-19-9-8-16-35-26(19)33-28(37-22-14-12-21(13-15-22)30(2,3)4)23(29(35)36)17-20(18-31)27-32-24-10-6-7-11-25(24)34(27)5/h6-17H,1-5H3/b20-17+
KZCDLNIVBBESDJ-LVZFUZTISA-N
CSID:4738659, http://www.chemspider.com/Chemical-Structure.4738659.html (accessed 01:44, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 730.70 (Adapted Stein & Brown method) Melting Pt (deg C): 320.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-017 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 0.01354 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015108 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 : 7.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.566E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -13.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9796 Biowin2 (Non-Linear Model) : 0.9805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7104 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2053 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1907 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3434 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): 3.33E-012 Pa (2.5E-014 mm Hg) Log Koa (Koawin est ): 18.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E+005 Octanol/air (Koa) model: 1.58E+006 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 = 211.8705 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.606 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 : 2.574E+006 Log Koc: 6.411 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 = 3.380 (BCF = 2399) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 7.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.707E+012 hours (7.112E+010 days) Half-Life from Model Lake : 1.862E+013 hours (7.758E+011 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.00616 0.95 1000 Water 3.32 4.32e+003 1000 Soil 66 8.64e+003 1000 Sediment 30.6 3.89e+004 0 Persistence Time: 6.73e+003 hr
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