Try beta.chemspider
4-[4-(Dimethylamino)phenyl]-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CC1=C(C(n2c3ccccc3nc2N1)c4ccc(cc4)N(C)C)C(=O)Nc5ccc(cc5)OC
InChI=1S/C27H27N5O2/c1-17-24(26(33)29-19-11-15-21(34-4)16-12-19)25(18-9-13-20(14-10-18)31(2)3)32-23-8-6-5-7-22(23)30-27(32)28-17/h5-16,25H,1-4H3,(H,28,30)(H,29,33)
YPAYHPXJJRRIFJ-UHFFFAOYSA-N
CSID:11754264, http://www.chemspider.com/Chemical-Structure.11754264.html (accessed 14:56, May 21, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.83 (Adapted Stein & Brown method) Melting Pt (deg C): 309.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.61E-017 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 0.09269 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.256E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -17.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4347 Biowin2 (Non-Linear Model) : 0.0677 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6948 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0795 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4673 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3368 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): 1.37E-011 Pa (1.03E-013 mm Hg) Log Koa (Koawin est ): 22.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+005 Octanol/air (Koa) model: 1.37E+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 = 428.5352 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.971 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 : 6.379E+005 Log Koc: 5.805 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 = 3.072 (BCF = 1181) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 3.47E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.593E+016 hours (1.497E+015 days) Half-Life from Model Lake : 3.92E+017 hours (1.633E+016 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 1.07e-006 0.516 1000 Water 3.06 4.32e+003 1000 Soil 85 8.64e+003 1000 Sediment 11.9 3.89e+004 0 Persistence Time: 9.24e+003 hr
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