Try beta.chemspider
- 1 of 1 defined stereocentres
(7R)-2-{[2-(4-Methoxyphenyl)ethyl]amino}-7-(4-methylphenyl)-7,8-dihydro-5(6H)-quinazolinone
Cc1ccc(cc1)[C@@H]2Cc3c(cnc(n3)NCCc4ccc(cc4)OC)C(=O)C2
InChI=1S/C24H25N3O2/c1-16-3-7-18(8-4-16)19-13-22-21(23(28)14-19)15-26-24(27-22)25-12-11-17-5-9-20(29-2)10-6-17/h3-10,15,19H,11-14H2,1-2H3,(H,25,26,27)/t19-/m1/s1
VTQXIXNHKPHSKJ-LJQANCHMSA-N
CSID:1231909, http://www.chemspider.com/Chemical-Structure.1231909.html (accessed 14:22, Jun 16, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.01 (Adapted Stein & Brown method) Melting Pt (deg C): 225.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-011 (Modified Grain method) Subcooled liquid VP: 5.33E-009 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): 0.07422 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.583E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -9.661 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6867 Biowin2 (Non-Linear Model) : 0.4263 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8279 (months ) Biowin4 (Primary Survey Model) : 2.9611 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2215 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3848 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): 7.11E-007 Pa (5.33E-009 mm Hg) Log Koa (Koawin est ): 15.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.22 Octanol/air (Koa) model: 356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.6328 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.266 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.363E+004 Log Koc: 4.373 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 = 2.691 (BCF = 491.2) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 5.34E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.158E+008 hours (8.993E+006 days) Half-Life from Model Lake : 2.354E+009 hours (9.81E+007 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.00392 4.53 1000 Water 4.13 1.44e+003 1000 Soil 60.5 2.88e+003 1000 Sediment 35.4 1.3e+004 0 Persistence Time: 4.18e+003 hr
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