Try beta.chemspider
N-[4-(Allyloxy)-3-bromo-5-methoxybenzyl]-4H-1,2,4-triazol-4-amine
COc1cc(cc(c1OCC=C)Br)CNn2cnnc2
InChI=1S/C13H15BrN4O2/c1-3-4-20-13-11(14)5-10(6-12(13)19-2)7-17-18-8-15-16-9-18/h3,5-6,8-9,17H,1,4,7H2,2H3
BCZMHSWKTHDCEG-UHFFFAOYSA-N
CSID:3912683, http://www.chemspider.com/Chemical-Structure.3912683.html (accessed 10:32, May 1, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.87 (Adapted Stein & Brown method) Melting Pt (deg C): 168.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-007 (Modified Grain method) Subcooled liquid VP: 5.98E-006 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): 153.3 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 526.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.74E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.735E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -10.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7395 Biowin2 (Non-Linear Model) : 0.7332 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1974 (months ) Biowin4 (Primary Survey Model) : 3.3591 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3058 Biowin6 (MITI Non-Linear Model): 0.0972 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5289 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): 0.000797 Pa (5.98E-006 mm Hg) Log Koa (Koawin est ): 12.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00376 Octanol/air (Koa) model: 0.813 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.12 Mackay model : 0.231 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.7096 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.815 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.468E+004 Log Koc: 4.392 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 = 0.807 (BCF = 6.414) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 6.74E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.6E+009 hours (6.666E+007 days) Half-Life from Model Lake : 1.745E+010 hours (7.272E+008 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 5.81e-006 3.13 1000 Water 24 1.44e+003 1000 Soil 75.9 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight