Try beta.chemspider
6-Chloro-3-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4(3H)-quinazolinone
Clc1ccc2/N=C\N(C(=O)c2c1)Cc3nc(no3)c4ccc(Cl)cc4
InChI=1S/C17H10Cl2N4O2/c18-11-3-1-10(2-4-11)16-21-15(25-22-16)8-23-9-20-14-6-5-12(19)7-13(14)17(23)24/h1-7,9H,8H2
MTNSNQYTHBONOU-UHFFFAOYSA-N
CSID:6328480, http://www.chemspider.com/Chemical-Structure.6328480.html (accessed 03:37, May 13, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.59 (Adapted Stein & Brown method) Melting Pt (deg C): 224.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.81E-011 (Modified Grain method) Subcooled liquid VP: 6.52E-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): 10.53 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.543 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.243E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -12.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4862 Biowin2 (Non-Linear Model) : 0.0302 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9405 (months ) Biowin4 (Primary Survey Model) : 3.2488 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2561 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7189 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): 8.69E-007 Pa (6.52E-009 mm Hg) Log Koa (Koawin est ): 15.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.45 Octanol/air (Koa) model: 484 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.2899 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.661 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.518E+004 Log Koc: 4.814 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 = 1.670 (BCF = 46.8) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 1.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.591E+010 hours (3.163E+009 days) Half-Life from Model Lake : 8.281E+011 hours (3.45E+010 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 1.51e-005 3.21 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.314 1.3e+004 0 Persistence Time: 2.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight