Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-(2,4-Dichlorophenyl)-3-(2-naphthyl)-2,3-dihydro-4(1H)-quinazolinone
c1ccc2cc(ccc2c1)N3[C@@H](Nc4ccccc4C3=O)c5ccc(cc5Cl)Cl
InChI=1S/C24H16Cl2N2O/c25-17-10-12-19(21(26)14-17)23-27-22-8-4-3-7-20(22)24(29)28(23)18-11-9-15-5-1-2-6-16(15)13-18/h1-14,23,27H/t23-/m1/s1
OEXATDKVNYYYPW-HSZRJFAPSA-N
CSID:1367249, http://www.chemspider.com/Chemical-Structure.1367249.html (accessed 09:09, Jul 12, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.19 (Adapted Stein & Brown method) Melting Pt (deg C): 255.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-013 (Modified Grain method) Subcooled liquid VP: 1.25E-010 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): 0.03454 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00098317 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.83E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.182E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -9.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1595 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6702 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0091 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4487 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1171 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): 1.67E-008 Pa (1.25E-010 mm Hg) Log Koa (Koawin est ): 15.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 180 Octanol/air (Koa) model: 303 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 = 251.5678 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.510 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 : 7.993E+005 Log Koc: 5.903 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 = 3.653 (BCF = 4496) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 8.83E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.358E+008 hours (5.657E+006 days) Half-Life from Model Lake : 1.481E+009 hours (6.172E+007 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.00569 1.02 1000 Water 2.3 4.32e+003 1000 Soil 55.8 8.64e+003 1000 Sediment 41.9 3.89e+004 0 Persistence Time: 7.91e+003 hr
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