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4-Phenyl-3,4-dihydropyrimido[1,2-a]benzimidazol-2(10H)-one
c1ccc(cc1)C2CC(=O)N=C3N2c4ccccc4N3
InChI=1S/C16H13N3O/c20-15-10-14(11-6-2-1-3-7-11)19-13-9-5-4-8-12(13)17-16(19)18-15/h1-9,14H,10H2,(H,17,18,20)
LVGOOYNXKOWFLW-UHFFFAOYSA-N
CSID:4579672, http://www.chemspider.com/Chemical-Structure.4579672.html (accessed 01:01, Jul 6, 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) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.73 (Adapted Stein & Brown method) Melting Pt (deg C): 217.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-010 (Modified Grain method) Subcooled liquid VP: 1.56E-008 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): 1816 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84.453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.652E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.22 (KowWin est) Log Kaw used: -11.505 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5165 Biowin2 (Non-Linear Model) : 0.3019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5044 (weeks-months) Biowin4 (Primary Survey Model) : 3.3644 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1449 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1693 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): 2.08E-006 Pa (1.56E-008 mm Hg) Log Koa (Koawin est ): 12.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44 Octanol/air (Koa) model: 1.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.2254 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.394 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.997E+004 Log Koc: 4.699 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 = 0.238 (BCF = 1.73) log Kow used: 1.22 (estimated) Volatilization from Water: Henry LC: 7.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.244E+010 hours (5.181E+008 days) Half-Life from Model Lake : 1.357E+011 hours (5.652E+009 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 7.79e-005 0.947 1000 Water 37.8 900 1000 Soil 62.2 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.1e+003 hr
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