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- Double-bond stereo
(2Z)-1H-Benzimidazol-2-yl(4,4,6,8-tetramethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)acetonitrile
Cc1cc2c3c(c1)/C(=C(\C#N)/c4[nH]c5ccccc5n4)/C(=O)N3C(C=C2C)(C)C
InChI=1S/C24H20N4O/c1-13-9-15-14(2)11-24(3,4)28-21(15)16(10-13)20(23(28)29)17(12-25)22-26-18-7-5-6-8-19(18)27-22/h5-11H,1-4H3,(H,26,27)/b20-17-
LDQVVKPKTNBEKA-JZJYNLBNSA-N
CSID:4852322, http://www.chemspider.com/Chemical-Structure.4852322.html (accessed 10:10, Jun 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.63 (Adapted Stein & Brown method) Melting Pt (deg C): 289.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-015 (Modified Grain method) Subcooled liquid VP: 1.56E-012 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): 1.011 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9628 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.49E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.061E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -14.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9543 Biowin2 (Non-Linear Model) : 0.9780 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9349 (months ) Biowin4 (Primary Survey Model) : 3.2171 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0556 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3226 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): 2.08E-010 Pa (1.56E-012 mm Hg) Log Koa (Koawin est ): 18.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E+004 Octanol/air (Koa) model: 6.52E+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 = 129.8658 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.988 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.910000 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.845 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 : 3.704E+004 Log Koc: 4.569 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 = 2.308 (BCF = 203.5) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 7.49E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.525E+013 hours (6.353E+011 days) Half-Life from Model Lake : 1.663E+014 hours (6.93E+012 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.000416 0.954 1000 Water 8.68 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.09 1.3e+004 0 Persistence Time: 2.87e+003 hr
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