Try beta.chemspider
N-(4-Chlorophenyl)-2-oxo-1-(2-phenylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole-4-carboxamide
c1ccc(cc1)CCN2c3nc4ccccc4n3C(CC2=O)C(=O)Nc5ccc(cc5)Cl
InChI=1S/C25H21ClN4O2/c26-18-10-12-19(13-11-18)27-24(32)22-16-23(31)29(15-14-17-6-2-1-3-7-17)25-28-20-8-4-5-9-21(20)30(22)25/h1-13,22H,14-16H2,(H,27,32)
ODLGHZXXSITSBU-UHFFFAOYSA-N
CSID:12266038, http://www.chemspider.com/Chemical-Structure.12266038.html (accessed 22:59, Jul 5, 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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 721.69 (Adapted Stein & Brown method) Melting Pt (deg C): 316.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-017 (Modified Grain method) Subcooled liquid VP: 4.37E-014 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): 0.02978 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.53E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.561E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -13.458 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9564 Biowin2 (Non-Linear Model) : 0.9194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8481 (months ) Biowin4 (Primary Survey Model) : 3.3877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2194 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9007 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): 5.83E-012 Pa (4.37E-014 mm Hg) Log Koa (Koawin est ): 18.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.15E+005 Octanol/air (Koa) model: 2.44E+006 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 = 222.7358 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.68E+005 Log Koc: 5.428 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 = 3.566 (BCF = 3681) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 8.53E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.448E+012 hours (6.032E+010 days) Half-Life from Model Lake : 1.579E+013 hours (6.581E+011 days) Removal In Wastewater Treatment: Total removal: 88.76 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.02 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 0.0152 1.15 1000 Water 4.98 1.44e+003 1000 Soil 49 2.88e+003 1000 Sediment 46 1.3e+004 0 Persistence Time: 3.14e+003 hr
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