Try beta.chemspider
3-[7-(3-Bromophenyl)-5-(3,4-dimethoxyphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1-propanol
COc1ccc(cc1OC)C2=CC(N3C(=N2)N=C(N3)CCCO)c4cccc(c4)Br
InChI=1S/C22H23BrN4O3/c1-29-19-9-8-14(12-20(19)30-2)17-13-18(15-5-3-6-16(23)11-15)27-22(24-17)25-21(26-27)7-4-10-28/h3,5-6,8-9,11-13,18,28H,4,7,10H2,1-2H3,(H,24,25,26)
ZZCHWPYRGSILJR-UHFFFAOYSA-N
CSID:4801822, http://www.chemspider.com/Chemical-Structure.4801822.html (accessed 20:05, Jul 6, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.01 (Adapted Stein & Brown method) Melting Pt (deg C): 281.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-018 (Modified Grain method) Subcooled liquid VP: 4.74E-015 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): 0.08186 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.776 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.64E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.266E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -17.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8354 Biowin2 (Non-Linear Model) : 0.5627 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0653 (months ) Biowin4 (Primary Survey Model) : 3.2979 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1417 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5353 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): 6.32E-013 Pa (4.74E-015 mm Hg) Log Koa (Koawin est ): 22.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.75E+006 Octanol/air (Koa) model: 4.7E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.2282 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.791 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 1.66E+005 Log Koc: 5.220 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 = 2.369 (BCF = 233.9) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 8.64E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.471E+016 hours (6.13E+014 days) Half-Life from Model Lake : 1.605E+017 hours (6.687E+015 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.000133 0.886 1000 Water 6.79 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 14.2 1.3e+004 0 Persistence Time: 3.31e+003 hr
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