Try beta.chemspider
9-Chloro-5,5-dimethyl-2,3-diphenyl-5,6-dihydroimidazo[1,2-c]quinazoline
Clc1ccc2NC(C)(C)n3c(c(nc3c2c1)c4ccccc4)c5ccccc5
InChI=1S/C24H20ClN3/c1-24(2)27-20-14-13-18(25)15-19(20)23-26-21(16-9-5-3-6-10-16)22(28(23)24)17-11-7-4-8-12-17/h3-15,27H,1-2H3
IMRPCUTWZDVQOS-UHFFFAOYSA-N
CSID:10597881, http://www.chemspider.com/Chemical-Structure.10597881.html (accessed 01:34, Jul 9, 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) = 7.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.67 (Adapted Stein & Brown method) Melting Pt (deg C): 257.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-013 (Modified Grain method) Subcooled liquid VP: 9.01E-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): 0.0002298 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0019757 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.723E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -9.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2199 Biowin2 (Non-Linear Model) : 0.0108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8367 (months ) Biowin4 (Primary Survey Model) : 2.8736 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4122 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1416 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): 1.2E-008 Pa (9.01E-011 mm Hg) Log Koa (Koawin est ): 16.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 250 Octanol/air (Koa) model: 6.79E+003 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 = 52.0070 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.468 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 : 9.09E+005 Log Koc: 5.959 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 = 4.611 (BCF = 4.086e+004) log Kow used: 7.14 (estimated) Volatilization from Water: Henry LC: 1.22E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.427E+007 hours (3.928E+006 days) Half-Life from Model Lake : 1.028E+009 hours (4.285E+007 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.0353 4.94 1000 Water 1.45 1.44e+003 1000 Soil 33.6 2.88e+003 1000 Sediment 64.9 1.3e+004 0 Persistence Time: 4.92e+003 hr
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