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3-Benzyl-5-pentyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl hexanoate
CCCCCc1nc2c(c(cn2Cc3ccccc3)OC(=O)CCCCC)c4n1c5ccccc5n4
InChI=1S/C30H34N4O2/c1-3-5-8-18-26-32-29-28(30-31-23-16-12-13-17-24(23)34(26)30)25(36-27(35)19-9-6-4-2)21-33(29)20-22-14-10-7-11-15-22/h7,10-17,21H,3-6,8-9,18-20H2,1-2H3
ULLCTYFMCNNFSK-UHFFFAOYSA-N
CSID:4073885, http://www.chemspider.com/Chemical-Structure.4073885.html (accessed 16:32, Apr 25, 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) = 8.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.71 (Adapted Stein & Brown method) Melting Pt (deg C): 294.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.98E-016 (Modified Grain method) Subcooled liquid VP: 7.91E-013 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): 5.858e-006 log Kow used: 8.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00021534 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.651E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.30 (KowWin est) Log Kaw used: -11.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4343 Biowin2 (Non-Linear Model) : 0.0205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0173 (months ) Biowin4 (Primary Survey Model) : 3.1526 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0624 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4700 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): 1.05E-010 Pa (7.91E-013 mm Hg) Log Koa (Koawin est ): 20.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E+004 Octanol/air (Koa) model: 3.62E+007 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 = 57.9708 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.214 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 : 6.174E+006 Log Koc: 6.791 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.772E-001 L/mol-sec Kb Half-Life at pH 8: 11.846 days Kb Half-Life at pH 7: 118.463 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.529 (BCF = 33.8) log Kow used: 8.30 (estimated) Volatilization from Water: Henry LC: 3.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.886E+010 hours (1.619E+009 days) Half-Life from Model Lake : 4.239E+011 hours (1.766E+010 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0289 4.43 1000 Water 1.32 1.44e+003 1000 Soil 33.7 2.88e+003 1000 Sediment 64.9 1.3e+004 0 Persistence Time: 5.09e+003 hr
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