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4-(Dibenzo[b,d]furan-2-yl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
Cc1ccc(c(c1)C)NC(=O)C2=C(Nc3nc4ccccc4n3C2c5ccc6c(c5)c7ccccc7o6)C
InChI=1S/C32H26N4O2/c1-18-12-14-24(19(2)16-18)34-31(37)29-20(3)33-32-35-25-9-5-6-10-26(25)36(32)30(29)21-13-15-28-23(17-21)22-8-4-7-11-27(22)38-28/h4-17,30H,1-3H3,(H,33,35)(H,34,37)
CZHYDKDZBPONRR-UHFFFAOYSA-N
CSID:4102710, http://www.chemspider.com/Chemical-Structure.4102710.html (accessed 18:48, 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) = 7.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 789.07 (Adapted Stein & Brown method) Melting Pt (deg C): 347.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-019 (Modified Grain method) Subcooled liquid VP: 6.5E-016 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): 3.813e-005 log Kow used: 7.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3253e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.340E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.23 (KowWin est) Log Kaw used: -16.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7278 Biowin2 (Non-Linear Model) : 0.5289 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7004 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1655 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4184 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9576 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): 8.67E-014 Pa (6.5E-016 mm Hg) Log Koa (Koawin est ): 24.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46E+007 Octanol/air (Koa) model: 2.97E+011 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 = 301.1027 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.576 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 : 5.875E+007 Log Koc: 7.769 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 = 4.498 (BCF = 3.145e+004) log Kow used: 7.23 (estimated) Volatilization from Water: Henry LC: 3.43E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.811E+015 hours (1.588E+014 days) Half-Life from Model Lake : 4.158E+016 hours (1.732E+015 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.000932 0.694 1000 Water 0.682 4.32e+003 1000 Soil 49.2 8.64e+003 1000 Sediment 50.1 3.89e+004 0 Persistence Time: 1.32e+004 hr
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