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Butyl {2-imino-3-[2-(4-morpholinyl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}acetate
CCCCOC(=O)Cn1c2ccccc2n(c1=N)CCN3CCOCC3
InChI=1S/C19H28N4O3/c1-2-3-12-26-18(24)15-23-17-7-5-4-6-16(17)22(19(23)20)9-8-21-10-13-25-14-11-21/h4-7,20H,2-3,8-15H2,1H3
LGUTYYMXMUAHRJ-UHFFFAOYSA-N
CSID:18300196, http://www.chemspider.com/Chemical-Structure.18300196.html (accessed 14:15, Jun 16, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.81 (Adapted Stein & Brown method) Melting Pt (deg C): 198.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-009 (Modified Grain method) Subcooled liquid VP: 1.67E-007 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): 35.62 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1078.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.80E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.342E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -12.556 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3059 Biowin2 (Non-Linear Model) : 0.1372 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5777 (weeks-months) Biowin4 (Primary Survey Model) : 3.5280 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3088 Biowin6 (MITI Non-Linear Model): 0.0864 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4273 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): 2.23E-005 Pa (1.67E-007 mm Hg) Log Koa (Koawin est ): 15.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.135 Octanol/air (Koa) model: 313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.83 Mackay model : 0.915 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 369.4471 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.845 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1439 Log Koc: 3.158 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.872E-001 L/mol-sec Kb Half-Life at pH 8: 16.466 days Kb Half-Life at pH 7: 164.658 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.263 (BCF = 18.32) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 6.8E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.635E+011 hours (6.811E+009 days) Half-Life from Model Lake : 1.783E+012 hours (7.43E+010 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 4.44e-007 0.695 1000 Water 15.6 900 1000 Soil 84.3 1.8e+003 1000 Sediment 0.14 8.1e+003 0 Persistence Time: 1.67e+003 hr
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