2-(2-{4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]phenyl}ethoxy)quinazoline
c1ccc2c(c1)cnc(n2)OCCc3ccc(cc3)C4(N=N4)C(F)(F)F
InChI=1S/C18H13F3N4O/c19-18(20,21)17(24-25-17)14-7-5-12(6-8-14)9-10-26-16-22-11-13-3-1-2-4-15(13)23-16/h1-8,11H,9-10H2
ARMHXGIFAWMWKP-UHFFFAOYSA-N
CSID:117445, http://www.chemspider.com/Chemical-Structure.117445.html (accessed 15:30, Mar 28, 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) = 6.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.14 (Adapted Stein & Brown method) Melting Pt (deg C): 183.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-008 (Modified Grain method) Subcooled liquid VP: 9.66E-007 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): 0.004893 log Kow used: 6.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.31E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.052E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.58 (KowWin est) Log Kaw used: -5.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.168 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1826 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2489 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8587 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0171 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2748 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): 0.000129 Pa (9.66E-007 mm Hg) Log Koa (Koawin est ): 12.168 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0233 Octanol/air (Koa) model: 0.361 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.457 Mackay model : 0.651 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.1464 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.365 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.192E+004 Log Koc: 4.622 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 = 4.367 (BCF = 2.33e+004) log Kow used: 6.58 (estimated) Volatilization from Water: Henry LC: 6.31E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.757E+004 hours (731.9 days) Half-Life from Model Lake : 1.918E+005 hours (7991 days) Removal In Wastewater Treatment: Total removal: 93.54 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.76 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 0.0204 6.73 1000 Water 0.932 4.32e+003 1000 Soil 45.7 8.64e+003 1000 Sediment 53.4 3.89e+004 0 Persistence Time: 1.1e+004 hr
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