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3-Cyano-3-(1,3-dihydro-2H-benzimidazol-2-ylidene)-2-oxopropyl 4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoate
c1ccc2c(c1)NC(=C(C#N)C(=O)COC(=O)CCCN3C(=O)c4cccc5c4c(ccc5)C3=O)N2
InChI=1S/C27H20N4O5/c28-14-19(25-29-20-10-1-2-11-21(20)30-25)22(32)15-36-23(33)12-5-13-31-26(34)17-8-3-6-16-7-4-9-18(24(16)17)27(31)35/h1-4,6-11,29-30H,5,12-13,15H2
FAOISVOMEWNJMC-UHFFFAOYSA-N
CSID:4766082, http://www.chemspider.com/Chemical-Structure.4766082.html (accessed 13:14, Jun 1, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 779.49 (Adapted Stein & Brown method) Melting Pt (deg C): 343.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-019 (Modified Grain method) Subcooled liquid VP: 1.19E-015 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): 0.005504 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.251E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -19.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5393 Biowin2 (Non-Linear Model) : 0.6553 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9028 (months ) Biowin4 (Primary Survey Model) : 3.0793 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2197 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7899 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): 1.59E-013 Pa (1.19E-015 mm Hg) Log Koa (Koawin est ): 23.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+007 Octanol/air (Koa) model: 1.91E+011 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 = 106.4897 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.205 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec Half-Life = 130.971 Days (at 7E11 mol/cm3) 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 : 1218 Log Koc: 3.086 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.036E+000 L/mol-sec Kb Half-Life at pH 8: 7.744 days Kb Half-Life at pH 7: 77.443 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.784 (BCF = 608.2) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 1.04E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.234E+018 hours (5.142E+016 days) Half-Life from Model Lake : 1.346E+019 hours (5.609E+017 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 1.04e-005 2.41 1000 Water 7.63 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 7.89 1.3e+004 0 Persistence Time: 3.1e+003 hr
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