- Double-bond stereo
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-{(E)-2-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]vinyl}-1H-indol-3-amine
c1cc2c(cc1C3=NCCN3)[nH]c(c2N)/C=C/c4cc5cc(ccc5o4)C6=NCCN6
InChI=1S/C24H22N6O/c25-22-18-4-1-15(24-28-9-10-29-24)13-20(18)30-19(22)5-3-17-12-16-11-14(2-6-21(16)31-17)23-26-7-8-27-23/h1-6,11-13,30H,7-10,25H2,(H,26,27)(H,28,29)/b5-3+
UPLQHBHGZYJTMH-HWKANZROSA-N
CSID:4572724, http://www.chemspider.com/Chemical-Structure.4572724.html (accessed 08:50, Apr 20, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 725.87 (Adapted Stein & Brown method) Melting Pt (deg C): 318.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-017 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 0.008522 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6223 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.071E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -20.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3184 Biowin2 (Non-Linear Model) : 0.0088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1571 (months ) Biowin4 (Primary Survey Model) : 3.1471 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5179 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7368 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): 4.49E-012 Pa (3.37E-014 mm Hg) Log Koa (Koawin est ): 25.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.68E+005 Octanol/air (Koa) model: 2.21E+013 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 = 397.5461 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 405.1461 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 19.372 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.008 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.703E+008 Log Koc: 8.231 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 = 3.250 (BCF = 1776) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 3.67E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.232E+019 hours (1.347E+018 days) Half-Life from Model Lake : 3.526E+020 hours (1.469E+019 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 9.17e-009 0.498 1000 Water 5.63 1.44e+003 1000 Soil 71.6 2.88e+003 1000 Sediment 22.7 1.3e+004 0 Persistence Time: 3.67e+003 hr
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