2-[2-(1H-Indol-3-yl)ethyl]-3-(3-isopropoxyphenyl)-4(3H)-quinazolinone
CC(C)Oc1cccc(c1)n2c(nc3ccccc3c2=O)CCc4c[nH]c5c4cccc5
InChI=1S/C27H25N3O2/c1-18(2)32-21-9-7-8-20(16-21)30-26(29-25-13-6-4-11-23(25)27(30)31)15-14-19-17-28-24-12-5-3-10-22(19)24/h3-13,16-18,28H,14-15H2,1-2H3
OYJPMZYYSNIOEL-UHFFFAOYSA-N
CSID:169674, http://www.chemspider.com/Chemical-Structure.169674.html (accessed 12:02, Apr 20, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.37 (Adapted Stein & Brown method) Melting Pt (deg C): 269.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-014 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 0.002157 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00063773 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.088E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -12.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.757 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9426 Biowin2 (Non-Linear Model) : 0.9249 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0761 (months ) Biowin4 (Primary Survey Model) : 3.4507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1753 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2152 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): 2.71E-009 Pa (2.03E-011 mm Hg) Log Koa (Koawin est ): 19.757 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+003 Octanol/air (Koa) model: 1.4E+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 = 352.7861 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.829 Min 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 : 1.487E+006 Log Koc: 6.172 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 = 4.765 (BCF = 5.827e+004) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 4.59E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.625E+011 hours (1.094E+010 days) Half-Life from Model Lake : 2.864E+012 hours (1.193E+011 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.000753 0.728 1000 Water 1.31 1.44e+003 1000 Soil 41.7 2.88e+003 1000 Sediment 56.9 1.3e+004 0 Persistence Time: 5.92e+003 hr
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