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- Double-bond stereo
(2E)-2-(1H-Benzimidazol-2-yl)-3-{2,5-dimethyl-1-[4-(4-morpholinyl)phenyl]-1H-pyrrol-3-yl}acrylonitrile
Cc1cc(c(n1c2ccc(cc2)N3CCOCC3)C)/C=C(\C#N)/c4[nH]c5ccccc5n4
InChI=1S/C26H25N5O/c1-18-15-20(16-21(17-27)26-28-24-5-3-4-6-25(24)29-26)19(2)31(18)23-9-7-22(8-10-23)30-11-13-32-14-12-30/h3-10,15-16H,11-14H2,1-2H3,(H,28,29)/b21-16+
AQQDWMBDMXLSJR-LTGZKZEYSA-N
CSID:4753616, http://www.chemspider.com/Chemical-Structure.4753616.html (accessed 13:37, May 21, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.91 (Adapted Stein & Brown method) Melting Pt (deg C): 300.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-016 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 0.2162 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.630E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -18.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4096 Biowin2 (Non-Linear Model) : 0.0542 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7677 (months ) Biowin4 (Primary Survey Model) : 2.7367 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3176 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6520 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): 4.69E-011 Pa (3.52E-013 mm Hg) Log Koa (Koawin est ): 22.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.39E+004 Octanol/air (Koa) model: 9.48E+009 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 = 322.8406 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.854 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 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 : 9.118E+004 Log Koc: 4.960 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 = 2.672 (BCF = 469.9) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 1.52E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.927E+016 hours (3.303E+015 days) Half-Life from Model Lake : 8.648E+017 hours (3.603E+016 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 3.92e-007 0.767 1000 Water 7.92 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 5.91 1.3e+004 0 Persistence Time: 3.04e+003 hr
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