Try beta.chemspider
3-(3-Methoxypropyl)-5-pentyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl hexanoate
CCCCCc1nc2c(c(cn2CCCOC)OC(=O)CCCCC)c3n1c4ccccc4n3
InChI=1S/C27H36N4O3/c1-4-6-8-15-23-29-26-25(27-28-20-13-10-11-14-21(20)31(23)27)22(19-30(26)17-12-18-33-3)34-24(32)16-9-7-5-2/h10-11,13-14,19H,4-9,12,15-18H2,1-3H3
LIEMQXPBHSQOIR-UHFFFAOYSA-N
CSID:4079708, http://www.chemspider.com/Chemical-Structure.4079708.html (accessed 00:36, Jul 7, 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) = 6.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.42 (Adapted Stein & Brown method) Melting Pt (deg C): 276.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-014 (Modified Grain method) Subcooled liquid VP: 7.69E-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): 0.0001432 log Kow used: 6.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026011 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.464E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.81 (KowWin est) Log Kaw used: -12.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0326 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0265 (months ) Biowin4 (Primary Survey Model) : 3.1640 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1559 Biowin6 (MITI Non-Linear Model): 0.0237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4625 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): 1.03E-009 Pa (7.69E-012 mm Hg) Log Koa (Koawin est ): 19.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93E+003 Octanol/air (Koa) model: 4.58E+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 = 65.1988 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.969 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 : 9.665E+004 Log Koc: 4.985 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 = 3.043 (BCF = 1104) log Kow used: 6.81 (estimated) Volatilization from Water: Henry LC: 8.46E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.492E+011 hours (6.216E+009 days) Half-Life from Model Lake : 1.627E+012 hours (6.781E+010 days) Removal In Wastewater Treatment: Total removal: 93.74 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.96 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 0.00384 3.94 1000 Water 1.4 1.44e+003 1000 Soil 42.4 2.88e+003 1000 Sediment 56.2 1.3e+004 0 Persistence Time: 5.84e+003 hr
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