Try beta.chemspider
4-(2,4-Dimethoxyphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
Cc1ccc(c(c1)C)NC(=O)C2=C(Nc3nc4ccccc4n3C2c5ccc(cc5OC)OC)C
InChI=1S/C28H28N4O3/c1-16-10-13-21(17(2)14-16)30-27(33)25-18(3)29-28-31-22-8-6-7-9-23(22)32(28)26(25)20-12-11-19(34-4)15-24(20)35-5/h6-15,26H,1-5H3,(H,29,31)(H,30,33)
IEQHBJQTPGJDJS-UHFFFAOYSA-N
CSID:2629791, http://www.chemspider.com/Chemical-Structure.2629791.html (accessed 17:27, May 23, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.20 (Adapted Stein & Brown method) Melting Pt (deg C): 315.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-017 (Modified Grain method) Subcooled liquid VP: 4.79E-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): 0.03168 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0062792 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.040E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -17.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8740 Biowin2 (Non-Linear Model) : 0.9421 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7086 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2859 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1658 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5571 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): 6.39E-012 Pa (4.79E-014 mm Hg) Log Koa (Koawin est ): 22.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7E+005 Octanol/air (Koa) model: 8.18E+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 = 427.1072 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.031 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 4.453E+005 Log Koc: 5.649 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.407 (BCF = 2551) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 1.57E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.072E+015 hours (3.363E+014 days) Half-Life from Model Lake : 8.806E+016 hours (3.669E+015 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 9.5e-006 0.517 1000 Water 2.3 4.32e+003 1000 Soil 75.1 8.64e+003 1000 Sediment 22.6 3.89e+004 0 Persistence Time: 1.05e+004 hr
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