Try beta.chemspider
[5-Amino-3-(2-furyl)-1H-1,2,4-triazol-1-yl](4-methoxyphenyl)methanone
COc1ccc(cc1)C(=O)n2c(nc(n2)c3ccco3)N
InChI=1S/C14H12N4O3/c1-20-10-6-4-9(5-7-10)13(19)18-14(15)16-12(17-18)11-3-2-8-21-11/h2-8H,1H3,(H2,15,16,17)
VLVDOLXNKMIANU-UHFFFAOYSA-N
CSID:924714, http://www.chemspider.com/Chemical-Structure.924714.html (accessed 18:37, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.81 (Adapted Stein & Brown method) Melting Pt (deg C): 189.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.85E-009 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 54.72 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5623.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.050E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -11.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5104 Biowin2 (Non-Linear Model) : 0.3348 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3779 (weeks-months) Biowin4 (Primary Survey Model) : 3.4063 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0381 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0113 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): 6.25E-005 Pa (4.69E-007 mm Hg) Log Koa (Koawin est ): 13.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.048 Octanol/air (Koa) model: 20 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.634 Mackay model : 0.793 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.8907 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.412 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2626 Log Koc: 3.419 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 = 1.502 (BCF = 31.76) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 2.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.528E+009 hours (1.887E+008 days) Half-Life from Model Lake : 4.94E+010 hours (2.058E+009 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 5.76e-006 2.82 1000 Water 13.5 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.226 8.1e+003 0 Persistence Time: 1.75e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight