2-Chloro-4-phenyl-5,6-dihydrobenzo[h]quinazoline
Clc3nc2c1c(cccc1)CCc2c(n3)c4ccccc4 CopyCopied
InChI=1S/C18H13ClN2/c19-18-20-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)21-18/h1-9H,10-11H2 CopyCopied
JBGYFFRFGCWACS-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
2-chloro-4-phenyl-5,6-dihydrobenzo[h]quinazoline
ZINC02499399 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.01 (Adapted Stein & Brown method) Melting Pt (deg C): 184.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-008 (Modified Grain method) Subcooled liquid VP: 8.69E-007 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): 0.04679 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13973 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.85E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.564E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -6.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6632 Biowin2 (Non-Linear Model) : 0.4475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2179 (months ) Biowin4 (Primary Survey Model) : 3.1278 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1901 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4505 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): 0.000116 Pa (8.69E-007 mm Hg) Log Koa (Koawin est ): 11.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0259 Octanol/air (Koa) model: 0.108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.483 Mackay model : 0.674 Octanol/air (Koa) model: 0.896 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.4383 E-12 cm3/molecule-sec Half-Life = 1.268 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.211 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.41E+005 Log Koc: 5.149 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 = 3.223 (BCF = 1671) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 6.85E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.462E+005 hours (6094 days) Half-Life from Model Lake : 1.596E+006 hours (6.648E+004 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.0468 30.4 1000 Water 6.06 1.44e+003 1000 Soil 71.4 2.88e+003 1000 Sediment 22.5 1.3e+004 0 Persistence Time: 3.41e+003 hr
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