Try beta.chemspider
[4-(1,3-Benzodioxol-5-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl](phenyl)methanone
CC1=C(C(n2c3ccccc3nc2N1)c4ccc5c(c4)OCO5)C(=O)c6ccccc6
InChI=1S/C25H19N3O3/c1-15-22(24(29)16-7-3-2-4-8-16)23(17-11-12-20-21(13-17)31-14-30-20)28-19-10-6-5-9-18(19)27-25(28)26-15/h2-13,23H,14H2,1H3,(H,26,27)
JMKHMADLNUTQEP-UHFFFAOYSA-N
CSID:4056049, http://www.chemspider.com/Chemical-Structure.4056049.html (accessed 17:24, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.53 (Adapted Stein & Brown method) Melting Pt (deg C): 269.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-014 (Modified Grain method) Subcooled liquid VP: 1.9E-011 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): 0.08346 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13188 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.82E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.492E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -14.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7176 Biowin2 (Non-Linear Model) : 0.7559 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0427 (months ) Biowin4 (Primary Survey Model) : 3.2855 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0465 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5711 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): 2.53E-009 Pa (1.9E-011 mm Hg) Log Koa (Koawin est ): 19.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E+003 Octanol/air (Koa) model: 1.68E+007 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 = 273.2719 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.181 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 : 1.214E+005 Log Koc: 5.084 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 = 2.523 (BCF = 333.2) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 6.82E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.737E+013 hours (7.238E+011 days) Half-Life from Model Lake : 1.895E+014 hours (7.896E+012 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 2.1e-005 0.75 1000 Water 4.99 1.44e+003 1000 Soil 67.4 2.88e+003 1000 Sediment 27.6 1.3e+004 0 Persistence Time: 3.9e+003 hr
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