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5-Isobutyl-3-nonyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl 3-methylbutanoate
CCCCCCCCCn1cc(c2c1nc(n3c2nc4c3cccc4)CC(C)C)OC(=O)CC(C)C
InChI=1S/C30H42N4O2/c1-6-7-8-9-10-11-14-17-33-20-25(36-27(35)19-22(4)5)28-29(33)32-26(18-21(2)3)34-24-16-13-12-15-23(24)31-30(28)34/h12-13,15-16,20-22H,6-11,14,17-19H2,1-5H3
KINXMUXHXBUGQF-UHFFFAOYSA-N
CSID:4074413, http://www.chemspider.com/Chemical-Structure.4074413.html (accessed 13:04, May 9, 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) = 9.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.19 (Adapted Stein & Brown method) Melting Pt (deg C): 280.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-015 (Modified Grain method) Subcooled liquid VP: 4.51E-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): 6.08e-007 log Kow used: 9.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0001004 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.104E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.39 (KowWin est) Log Kaw used: -10.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1939 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6792 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8670 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0731 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4044 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): 6.01E-010 Pa (4.51E-012 mm Hg) Log Koa (Koawin est ): 19.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.99E+003 Octanol/air (Koa) model: 6.55E+006 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 = 60.2920 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.129 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.245E+006 Log Koc: 6.628 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.821E-001 L/mol-sec Kb Half-Life at pH 8: 44.054 days Kb Half-Life at pH 7: 1.206 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.39 (estimated) Volatilization from Water: Henry LC: 2.25E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.764E+008 hours (2.402E+007 days) Half-Life from Model Lake : 6.288E+009 hours (2.62E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0143 4.26 1000 Water 0.717 4.32e+003 1000 Soil 42 8.64e+003 1000 Sediment 57.3 3.89e+004 0 Persistence Time: 1.13e+004 hr
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