Try beta.chemspider
Methyl 4-{3-[(2,4-dimethylphenyl)carbamoyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl}benzoate
Cc1ccc(c(c1)C)NC(=O)C2=C(Nc3nc4ccccc4n3C2c5ccc(cc5)C(=O)OC)C
InChI=1S/C28H26N4O3/c1-16-9-14-21(17(2)15-16)30-26(33)24-18(3)29-28-31-22-7-5-6-8-23(22)32(28)25(24)19-10-12-20(13-11-19)27(34)35-4/h5-15,25H,1-4H3,(H,29,31)(H,30,33)
NNMCKJSIVILJBL-UHFFFAOYSA-N
CSID:4465429, http://www.chemspider.com/Chemical-Structure.4465429.html (accessed 09:48, Apr 26, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.27 (Adapted Stein & Brown method) Melting Pt (deg C): 316.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-017 (Modified Grain method) Subcooled liquid VP: 4.21E-014 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): 0.06202 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.04227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.197E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -16.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7854 Biowin2 (Non-Linear Model) : 0.9170 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9695 (months ) Biowin4 (Primary Survey Model) : 3.3636 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1988 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7571 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): 5.61E-012 Pa (4.21E-014 mm Hg) Log Koa (Koawin est ): 21.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.34E+005 Octanol/air (Koa) model: 2.12E+009 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 = 291.2550 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.441 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 1.989E+005 Log Koc: 5.299 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.238E-002 L/mol-sec Kb Half-Life at pH 8: 358.494 days Kb Half-Life at pH 7: 9.815 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.155 (BCF = 1430) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 2.9E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.361E+015 hours (1.817E+014 days) Half-Life from Model Lake : 4.757E+016 hours (1.982E+015 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 5.96e-005 0.613 1000 Water 6.13 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 19.1 1.3e+004 0 Persistence Time: 3.5e+003 hr
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