Try beta.chemspider
4-(Dibenzo[b,d]furan-2-yl)-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CC1=C(C(n2c3ccccc3nc2N1)c4ccc5c(c4)c6ccccc6o5)C(=O)NC
InChI=1S/C25H20N4O2/c1-14-22(24(30)26-2)23(29-19-9-5-4-8-18(19)28-25(29)27-14)15-11-12-21-17(13-15)16-7-3-6-10-20(16)31-21/h3-13,23H,1-2H3,(H,26,30)(H,27,28)
MIWZTLXVWVAEIK-UHFFFAOYSA-N
CSID:4056112, http://www.chemspider.com/Chemical-Structure.4056112.html (accessed 23:26, Apr 25, 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): 693.32 (Adapted Stein & Brown method) Melting Pt (deg C): 302.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-016 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 0.01375 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.7679 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.700E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -16.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6614 Biowin2 (Non-Linear Model) : 0.5600 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0492 (months ) Biowin4 (Primary Survey Model) : 3.4326 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2574 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0074 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): 3.36E-011 Pa (2.52E-013 mm Hg) Log Koa (Koawin est ): 21.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E+004 Octanol/air (Koa) model: 4.26E+008 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 = 242.7851 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs 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 : 4.523E+006 Log Koc: 6.655 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 = 3.074 (BCF = 1185) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 1.12E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.057E+015 hours (4.402E+013 days) Half-Life from Model Lake : 1.153E+016 hours (4.802E+014 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 3.67e-005 0.823 1000 Water 6.53 1.44e+003 1000 Soil 77.5 2.88e+003 1000 Sediment 16 1.3e+004 0 Persistence Time: 3.39e+003 hr
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