Try beta.chemspider
6-Chloro-2-(chloromethyl)-4-(2-fluorophenyl)quinazoline 3-oxide
Fc3ccccc3c1c2cc(Cl)ccc2nc([n+]1[O-])CCl
InChI=1S/C15H9Cl2FN2O/c16-8-14-19-13-6-5-9(17)7-11(13)15(20(14)21)10-3-1-2-4-12(10)18/h1-7H,8H2
HKJMWTDLQYSQDH-UHFFFAOYSA-N
CSID:9220694, http://www.chemspider.com/Chemical-Structure.9220694.html (accessed 01:47, Apr 30, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.97 (Adapted Stein & Brown method) Melting Pt (deg C): 193.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-010 (Modified Grain method) Subcooled liquid VP: 4.67E-008 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): 3.1 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.094E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5106 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6961 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1276 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2258 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2562 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): 6.23E-006 Pa (4.67E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.482 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.946 Mackay model : 0.975 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.9055 E-12 cm3/molecule-sec Half-Life = 3.681 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 44.175 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.086E+005 Log Koc: 5.036 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 = 2.416 (BCF = 260.4) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 1.09E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 9.637E+006 hours (4.015E+005 days) Half-Life from Model Lake : 1.051E+008 hours (4.38E+006 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.00446 88.3 1000 Water 4.03 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 1.97 3.89e+004 0 Persistence Time: 8.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight