Try beta.chemspider
3-(1H-Benzimidazol-2-yl)-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-4H-chromen-7-olate
CCc1cc2c(=O)c(coc2c(c1[O-])C[NH+]3CCN(CC3)C)c4[nH]c5ccccc5n4
InChI=1S/C24H26N4O3/c1-3-15-12-16-22(30)18(24-25-19-6-4-5-7-20(19)26-24)14-31-23(16)17(21(15)29)13-28-10-8-27(2)9-11-28/h4-7,12,14,29H,3,8-11,13H2,1-2H3,(H,25,26)
OHZHITNUDDGFOA-UHFFFAOYSA-N
CSID:1158531, http://www.chemspider.com/Chemical-Structure.1158531.html (accessed 03:22, May 29, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.32 (Adapted Stein & Brown method) Melting Pt (deg C): 292.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-017 (Modified Grain method) Subcooled liquid VP: 5.66E-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): 500.3 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1087.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.95E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.670E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -20.614 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4470 Biowin2 (Non-Linear Model) : 0.0163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6657 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6940 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3097 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7658 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): 7.55E-012 Pa (5.66E-014 mm Hg) Log Koa (Koawin est ): 23.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.98E+005 Octanol/air (Koa) model: 4.51E+010 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 = 253.2109 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.507 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 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 : 1.053E+005 Log Koc: 5.023 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 = 0.497 (BCF = 3.144) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 5.95E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.013E+019 hours (8.388E+017 days) Half-Life from Model Lake : 2.196E+020 hours (9.15E+018 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 5.2e-009 0.731 1000 Water 10.1 4.32e+003 1000 Soil 89.8 8.64e+003 1000 Sediment 0.124 3.89e+004 0 Persistence Time: 5.28e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight