4-(1H-Benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine
c1ccc2c(c1)nnn2c3c4c(csc4ncn3)c5ccc(cc5)Br
InChI=1S/C18H10BrN5S/c19-12-7-5-11(6-8-12)13-9-25-18-16(13)17(20-10-21-18)24-15-4-2-1-3-14(15)22-23-24/h1-10H
LVVAKSBUEOTAAX-UHFFFAOYSA-N
CSID:851559, http://www.chemspider.com/Chemical-Structure.851559.html (accessed 22:27, Apr 19, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.59 (Adapted Stein & Brown method) Melting Pt (deg C): 243.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-012 (Modified Grain method) Subcooled liquid VP: 5.44E-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): 0.08922 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0226 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.397E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -13.717 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4428 Biowin2 (Non-Linear Model) : 0.0114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1609 (months ) Biowin4 (Primary Survey Model) : 3.1052 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2535 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1182 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): 7.25E-008 Pa (5.44E-010 mm Hg) Log Koa (Koawin est ): 17.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.4 Octanol/air (Koa) model: 1.14E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.9709 E-12 cm3/molecule-sec Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.015 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 : 1.598E+006 Log Koc: 6.204 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 = 2.342 (BCF = 220) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 4.69E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.522E+012 hours (1.051E+011 days) Half-Life from Model Lake : 2.752E+013 hours (1.147E+012 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 5.85e-006 8.03 1000 Water 8.55 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.27 1.3e+004 0 Persistence Time: 2.92e+003 hr
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