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5-Butyl-3-(4-isopropylphenyl)-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl valerate
CCCCc1nc2c(c(cn2c3ccc(cc3)C(C)C)OC(=O)CCCC)c4n1c5ccccc5n4
InChI=1S/C30H34N4O2/c1-5-7-13-26-32-29-28(30-31-23-11-9-10-12-24(23)34(26)30)25(36-27(35)14-8-6-2)19-33(29)22-17-15-21(16-18-22)20(3)4/h9-12,15-20H,5-8,13-14H2,1-4H3
MNHUFXTZNRBHPR-UHFFFAOYSA-N
CSID:4071176, http://www.chemspider.com/Chemical-Structure.4071176.html (accessed 17:42, Apr 24, 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) = 8.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.75 (Adapted Stein & Brown method) Melting Pt (deg C): 294.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-016 (Modified Grain method) Subcooled liquid VP: 7.89E-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): 6.061e-006 log Kow used: 8.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00037071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.71E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.330E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.28 (KowWin est) Log Kaw used: -14.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3609 Biowin2 (Non-Linear Model) : 0.0061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9205 (months ) Biowin4 (Primary Survey Model) : 3.0792 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1227 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8779 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 (7.89E-013 mm Hg) Log Koa (Koawin est ): 22.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.85E+004 Octanol/air (Koa) model: 1.48E+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 = 55.7164 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.304 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 : 4.961E+006 Log Koc: 6.696 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 = 3.053 (BCF = 1129) log Kow used: 8.28 (estimated) Volatilization from Water: Henry LC: 7.71E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.668E+013 hours (6.951E+011 days) Half-Life from Model Lake : 1.82E+014 hours (7.583E+012 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 0.00041 4.61 1000 Water 1.16 1.44e+003 1000 Soil 42 2.88e+003 1000 Sediment 56.8 1.3e+004 0 Persistence Time: 6.22e+003 hr
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