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4-[(4-Fluorobenzyl)amino]-2(1H)-quinazolinethione
c1ccc2c(c1)c(nc(=S)[nH]2)NCc3ccc(cc3)F
InChI=1S/C15H12FN3S/c16-11-7-5-10(6-8-11)9-17-14-12-3-1-2-4-13(12)18-15(20)19-14/h1-8H,9H2,(H2,17,18,19,20)
CHWSEMMNBNNBCX-UHFFFAOYSA-N
CSID:2581673, http://www.chemspider.com/Chemical-Structure.2581673.html (accessed 13:39, Apr 26, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.97 (Adapted Stein & Brown method) Melting Pt (deg C): 191.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.1E-009 (Modified Grain method) Subcooled liquid VP: 3.92E-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): 3.194 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038391 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.346E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -7.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0119 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1075 (months ) Biowin4 (Primary Survey Model) : 3.6549 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0173 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5026 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): 5.23E-005 Pa (3.92E-007 mm Hg) Log Koa (Koawin est ): 12.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0574 Octanol/air (Koa) model: 0.275 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.675 Mackay model : 0.821 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.8371 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.020 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4638 Log Koc: 3.666 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 = 2.609 (BCF = 406.2) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 4.35E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.274E+006 hours (9.473E+004 days) Half-Life from Model Lake : 2.48E+007 hours (1.033E+006 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.00663 2.04 1000 Water 8.61 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 5.32 1.3e+004 0 Persistence Time: 2.76e+003 hr
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